3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid

C17H28O4 — CID 141262283

IUPAC3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCC(C)C1(OC(=O)C2CCCC(C(=O)O)C2)CCCCC1
InChIInChI=1S/C17H28O4/c1-12(2)17(9-4-3-5-10-17)21-16(20)14-8-6-7-13(11-14)15(18)19/h12-14H,3-11H2,1-2H3,(H,18,19)
InChIKeyUKGBUNWQUPCNFH-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.78
Rot. Bonds4

About 3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid

3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262283) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262283
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCC(C)C1(OC(=O)C2CCCC(C(=O)O)C2)CCCCC1
InChIInChI=1S/C17H28O4/c1-12(2)17(9-4-3-5-10-17)21-16(20)14-8-6-7-13(11-14)15(18)19/h12-14H,3-11H2,1-2H3,(H,18,19)
InChIKeyUKGBUNWQUPCNFH-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid
CID 170442818
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
(1-propan-2-ylcyclopentyl) acetate
CID 58143154
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262957
3-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 103952602
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
(1R)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 59877468
3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262558
3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262692
(1-propan-2-ylcyclohexyl) prop-2-enoate
CID 58734584
cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene
CID 70371264

Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid (CID 141262283) is 3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid is CC(C)C1(OC(=O)C2CCCC(C(=O)O)C2)CCCCC1.
What is the InChIKey of 3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is UKGBUNWQUPCNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-12(2)17(9-4-3-5-10-17)21-16(20)14-8-6-7-13(11-14)15(18)19/h12-14H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).