4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid

C18H32O2 — CID 107007922

IUPAC4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
SMILESC=CCCCCCC1(C(=O)O)CCC(CCCC)CC1
InChIInChI=1S/C18H32O2/c1-3-5-7-8-9-13-18(17(19)20)14-11-16(12-15-18)10-6-4-2/h3,16H,1,4-15H2,2H3,(H,19,20)
InChIKeyITLSKMVVRJCHDX-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.57
Rot. Bonds10

About 4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid

4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid (PubChem CID 107007922) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
PubChem CID107007922
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
SMILESC=CCCCCCC1(C(=O)O)CCC(CCCC)CC1
InChIInChI=1S/C18H32O2/c1-3-5-7-8-9-13-18(17(19)20)14-11-16(12-15-18)10-6-4-2/h3,16H,1,4-15H2,2H3,(H,19,20)
InChIKeyITLSKMVVRJCHDX-UHFFFAOYSA-N
XLogP5.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid
CID 113374220
4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
1-pent-4-enyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429426
1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid
CID 79428368
4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
CID 79425457
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
CID 113327536
4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
CID 103984143
1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65423946
1-but-3-en-2-yl-4-butylcyclohexane-1-carboxylic acid
CID 79425782
4-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79424914

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid (CID 107007922) is 4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid is C=CCCCCCC1(C(=O)O)CCC(CCCC)CC1.
What is the InChIKey of 4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid?
The InChIKey is ITLSKMVVRJCHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-5-7-8-9-13-18(17(19)20)14-11-16(12-15-18)10-6-4-2/h3,16H,1,4-15H2,2H3,(H,19,20).
What are the key properties of 4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid?
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid has a molecular weight of 280.45 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107007922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).