3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid

C17H28O4 — CID 167106640

IUPAC3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)OCCC2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C17H28O4/c1-12-4-2-7-15(10-12)17(20)21-9-8-13-5-3-6-14(11-13)16(18)19/h12-15H,2-11H2,1H3,(H,18,19)
InChIKeyNGTUKYOVBFWYTJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.64
Rot. Bonds5

About 3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid

3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 167106640) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid
PubChem CID167106640
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)OCCC2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C17H28O4/c1-12-4-2-7-15(10-12)17(20)21-9-8-13-5-3-6-14(11-13)16(18)19/h12-15H,2-11H2,1H3,(H,18,19)
InChIKeyNGTUKYOVBFWYTJ-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
2-trimethylsilylethyl 3-methylcyclohexane-1-carboxylate
CID 59599392
methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
CID 165044435
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
CID 98119844
(3S)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 172529377
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
trans-(1R,3R)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 18632959
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984420

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid (CID 167106640) is 3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid is CC1CCCC(C(=O)OCCC2CCCC(C(=O)O)C2)C1.
What is the InChIKey of 3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is NGTUKYOVBFWYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-12-4-2-7-15(10-12)17(20)21-9-8-13-5-3-6-14(11-13)16(18)19/h12-15H,2-11H2,1H3,(H,18,19).
What are the key properties of 3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid?
3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167106640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).