Heptane

Details

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Internal ID bf755a40-8e0d-475b-ba82-fa360804ad2a
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes
IUPAC Name heptane
SMILES (Canonical) CCCCCCC
SMILES (Isomeric) CCCCCCC
InChI InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChI Key IMNFDUFMRHMDMM-UHFFFAOYSA-N
Popularity 27,277 references in papers

Physical and Chemical Properties

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Molecular Formula C7H16
Molecular Weight 100.20 g/mol
Exact Mass 100.125200510 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.40

Synonyms

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n-Heptane
142-82-5
Heptan
Heptyl hydride
Dipropyl methane
Dipropylmethane
Gettysolve-C
Skellysolve C
Heptanen
Eptani
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Heptane

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.23% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.92% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 91.78% 89.63%
CHEMBL2581 P07339 Cathepsin D 89.44% 98.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.64% 91.81%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.59% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.93% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 86.52% 87.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.15% 85.94%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.58% 90.24%
CHEMBL2996 Q05655 Protein kinase C delta 83.44% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.77% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 81.78% 93.31%

Cross-Links

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PubChem 8900
NPASS NPC98925
LOTUS LTS0062507
wikiData Q310957