(2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid

C17H28O4 — CID 58128231

IUPAC(2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid
SMILESC=CCCC(C)(C)COC(=O)CC(C(=O)O)C1CCCC1
InChIInChI=1S/C17H28O4/c1-4-5-10-17(2,3)12-21-15(18)11-14(16(19)20)13-8-6-7-9-13/h4,13-14H,1,5-12H2,2-3H3,(H,19,20)
InChIKeyBALGRRSJOUOCAP-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.80
Rot. Bonds9

About (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid

(2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid (PubChem CID 58128231) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid
PubChem CID58128231
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid
SMILESC=CCCC(C)(C)COC(=O)CC(C(=O)O)C1CCCC1
InChIInChI=1S/C17H28O4/c1-4-5-10-17(2,3)12-21-15(18)11-14(16(19)20)13-8-6-7-9-13/h4,13-14H,1,5-12H2,2-3H3,(H,19,20)
InChIKeyBALGRRSJOUOCAP-UHFFFAOYSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lepidiumterpenyl ester
CID 11794320
Butanedioic acid, 2-(dodecen-1-yl)-, mono(2-methylpropyl) ester
CID 6436451
Butanedioic acid, 2-(dodecen-1-yl)-, monomethyl ester
CID 6437902
(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
CID 162863126
Butanedioic acid, dodecenyl-, monomethyl ester
CID 115818
Ethyl 2-(2-ethenyl-1-methyl-5-oxocyclopentyl)acetate
CID 134901193
Ethyl 2-(2-oxocyclopentyl)pent-4-enoate
CID 134924135
1-(1-Carboxybut-3-enyl)cycloheptane-1-carboxylic acid
CID 325215
3-Butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid
CID 19704669
(2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid
CID 20698819
(2S,3S)-2-cyclopentyl-3-prop-2-enylbutanedioic acid
CID 20698821
(2S)-2-cyclopentyl-2-(2-methylprop-2-enyl)butanedioic acid
CID 21971708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid (CID 58128231) is (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid is C=CCCC(C)(C)COC(=O)CC(C(=O)O)C1CCCC1.
What is the InChIKey of (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid?
The InChIKey is BALGRRSJOUOCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-5-10-17(2,3)12-21-15(18)11-14(16(19)20)13-8-6-7-9-13/h4,13-14H,1,5-12H2,2-3H3,(H,19,20).
What are the key properties of (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid?
(2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid has a molecular weight of 296.41 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid is sourced from PubChem (CID 58128231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).