2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid

C16H24O4 — CID 139774993

IUPAC2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)CCC(OC(=O)C2C=CCCC2C(=O)O)CC1
InChIInChI=1S/C16H24O4/c1-16(2)9-7-11(8-10-16)20-15(19)13-6-4-3-5-12(13)14(17)18/h4,6,11-13H,3,5,7-10H2,1-2H3,(H,17,18)
InChIKeyYVOXJSVYRJSRDH-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.17
Rot. Bonds3

About 2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid

2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 139774993) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID139774993
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)CCC(OC(=O)C2C=CCCC2C(=O)O)CC1
InChIInChI=1S/C16H24O4/c1-16(2)9-7-11(8-10-16)20-15(19)13-6-4-3-5-12(13)14(17)18/h4,6,11-13H,3,5,7-10H2,1-2H3,(H,17,18)
InChIKeyYVOXJSVYRJSRDH-UHFFFAOYSA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 139774993) is 2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid is CC1(C)CCC(OC(=O)C2C=CCCC2C(=O)O)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is YVOXJSVYRJSRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-16(2)9-7-11(8-10-16)20-15(19)13-6-4-3-5-12(13)14(17)18/h4,6,11-13H,3,5,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid?
2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 139774993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).