3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid

C21H34O2 — CID 69450319

IUPAC3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid
SMILESC=CCC1(C(CC=C)(CC(=O)O)C2CCCCC2)CCCCC1
InChIInChI=1S/C21H34O2/c1-3-13-20(15-9-6-10-16-20)21(14-4-2,17-19(22)23)18-11-7-5-8-12-18/h3-4,18H,1-2,5-17H2,(H,22,23)
InChIKeyIIZZCOOBCJXHAA-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.13
Rot. Bonds8

About 3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid

3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid (PubChem CID 69450319) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid
PubChem CID69450319
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid
SMILESC=CCC1(C(CC=C)(CC(=O)O)C2CCCCC2)CCCCC1
InChIInChI=1S/C21H34O2/c1-3-13-20(15-9-6-10-16-20)21(14-4-2,17-19(22)23)18-11-7-5-8-12-18/h3-4,18H,1-2,5-17H2,(H,22,23)
InChIKeyIIZZCOOBCJXHAA-UHFFFAOYSA-N
XLogP6.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid?
The IUPAC name of 3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid (CID 69450319) is 3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid.
What is the SMILES notation for 3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid?
The canonical SMILES for 3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid is C=CCC1(C(CC=C)(CC(=O)O)C2CCCCC2)CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid?
The InChIKey is IIZZCOOBCJXHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-13-20(15-9-6-10-16-20)21(14-4-2,17-19(22)23)18-11-7-5-8-12-18/h3-4,18H,1-2,5-17H2,(H,22,23).
What are the key properties of 3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid?
3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid has a molecular weight of 318.50 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-(1-prop-2-enylcyclohexyl)hex-5-enoic acid is sourced from PubChem (CID 69450319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).