Dodecanedioic acid

Details

• Internal ID: 5aa7d76a-8078-44bb-9cb4-8e0591499881
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: dodecanedioic acid
• SMILES (Canonical): C(CCCCCC(=O)O)CCCCC(=O)O
• SMILES (Isomeric): C(CCCCCC(=O)O)CCCCC(=O)O
• InChI: InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
• InChI Key: TVIDDXQYHWJXFK-UHFFFAOYSA-N
• Popularity: 495 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.20

Synonyms

• 693-23-2
• 1,12-Dodecanedioic acid
• 1,10-Decanedicarboxylic acid
• Decamethylenedicarboxylic acid
• 1,10-Dicarboxydecane
• HSDB 5745
• EINECS 211-746-3
• n-Dodecanedioic acid
• NSC 400242
• UNII-978YU42Q6I
• CHEBI:4676
• DTXSID3027297
• 978YU42Q6I
• NSC-400242
• DTXCID607297
• EC 211-746-3
• 1,12-Dodecanedioic-d20 Acid
• NSC400242
• Dodecanedioicacid
• dodecandioic acid
• CAS-693-23-2
• MFCD00002735
• n-Dodecanedioate
• Decane-1,10-dicarboxylic acid
• dodecane dioic acid
• Corfree M 2
• 1,12-Dodecanedioate
• n-Dodecane-a,w-dioate
• 1,10-dicarboxy decane
• SL-AH
• Decamethylenedicarboxylate
• 1,10-Decanedicarboxylate
• Dodecanedioic acid, 99%
• n-Dodecane-a,w-dioic acid
• SCHEMBL29467
• 1, 10-Decanedicarboxylic acid
• CHEMBL3182356
• DODECANEDIOIC ACID [HSDB]
• DODECANEDIOIC ACID [INCI]
• Tox21_201954
• Tox21_303308
• LMFA01170009
• s6267
• N-DODECANE-alpha,omega-DIOIC ACID
• AKOS015892807
• CS-W012957
• HY-W012241
• SB74075
• NCGC00163995-01
• NCGC00163995-02
• NCGC00257191-01
• NCGC00259503-01
• AC-10611
• DS-18055
• D0013
• FT-0606028
• C02678
• F16287
• N-DODECANE-.ALPHA.,.OMEGA.-DIOIC ACID
• EN300-1081985
• Q5287812
• Z2044738279
• 1,12-Dodecanedioic acid; 1,10-Decanedicarboxylic acid; Decamethylenedicarboxylic acid
• 53037-60-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	2.8 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.44%	83.82%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	88.14%	92.26%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	82.34%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.23%	91.11%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 12736
• LOTUS: LTS0173051
• wikiData: Q5287812