3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid

C17H28O4 — CID 150375972

IUPAC3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(C1CCCCC1)C(C(=O)O)C1CCCC1
InChIInChI=1S/C17H28O4/c1-2-21-17(20)15(13-8-4-3-5-9-13)14(16(18)19)12-10-6-7-11-12/h12-15H,2-11H2,1H3,(H,18,19)
InChIKeyGYRYNIVFJWQOEP-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.64
Rot. Bonds6

About 3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid

3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid (PubChem CID 150375972) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
PubChem CID150375972
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(C1CCCCC1)C(C(=O)O)C1CCCC1
InChIInChI=1S/C17H28O4/c1-2-21-17(20)15(13-8-4-3-5-9-13)14(16(18)19)12-10-6-7-11-12/h12-15H,2-11H2,1H3,(H,18,19)
InChIKeyGYRYNIVFJWQOEP-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate
CID 151431520
2,3-dicyclopentylbutanedioic acid
CID 141323160
2,3-dicyclohexylbutanedioic acid;N-ethylethanamine
CID 174659539
3-amino-2-cyclopentylbutanoic acid
CID 131138399
ethyl 2-cyclopentylpropanoate
CID 10654733
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
(2S)-2-cyclohexyl-3-methylbutanoic acid
CID 69470858
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
2-cyclopentyl-3-hydroxypentanoic acid
CID 141134348
(2R,3S)-2-cyclohexyl-3-hydroxybutanoic acid
CID 14660744
2-cycloheptylbutanoic acid
CID 79007061

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid (CID 150375972) is 3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(C1CCCCC1)C(C(=O)O)C1CCCC1.
What is the InChIKey of 3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid?
The InChIKey is GYRYNIVFJWQOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-2-21-17(20)15(13-8-4-3-5-9-13)14(16(18)19)12-10-6-7-11-12/h12-15H,2-11H2,1H3,(H,18,19).
What are the key properties of 3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid?
3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid has a molecular weight of 296.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 150375972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).