6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid

C16H24O4 — CID 139821220

IUPAC6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)CCC(OC(=O)C2CC=CCC2C(=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/h3-4,11-13H,5-10H2,1-2H3,(H,17,18)
InChIKeyZJEMVGQEJNITPS-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.17
Rot. Bonds3

About 6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid

6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 139821220) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID139821220
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)CCC(OC(=O)C2CC=CCC2C(=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/h3-4,11-13H,5-10H2,1-2H3,(H,17,18)
InChIKeyZJEMVGQEJNITPS-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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Related Compounds

2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid
CID 139821225
2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 139774993
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 132518437
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 1381148
6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 20841611
(4,4-dimethylcyclohexyl) 2-hydroxyacetate
CID 131154209

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 139821220) is 6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid is CC1(C)CCC(OC(=O)C2CC=CCC2C(=O)O)CC1.
What is the InChIKey of 6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZJEMVGQEJNITPS-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/h3-4,11-13H,5-10H2,1-2H3,(H,17,18).
What are the key properties of 6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid?
6-(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 6-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 139821220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).