(E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid

C20H34O3 — CID 162841867

IUPAC(E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
SMILESCC(C=O)CCCCCCCCCC1(/C=C/C(=O)O)CCCC1
InChIInChI=1S/C20H34O3/c1-18(17-21)11-7-5-3-2-4-6-8-13-20(14-9-10-15-20)16-12-19(22)23/h12,16-18H,2-11,13-15H2,1H3,(H,22,23)/b16-12+
InChIKeyPYINCHZTKSSYHC-FOWTUZBSSA-N
MW322.49 g/mol
LogP5.53
Rot. Bonds13

About (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid

(E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid (PubChem CID 162841867) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
PubChem CID162841867
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
SMILESCC(C=O)CCCCCCCCCC1(/C=C/C(=O)O)CCCC1
InChIInChI=1S/C20H34O3/c1-18(17-21)11-7-5-3-2-4-6-8-13-20(14-9-10-15-20)16-12-19(22)23/h12,16-18H,2-11,13-15H2,1H3,(H,22,23)/b16-12+
InChIKeyPYINCHZTKSSYHC-FOWTUZBSSA-N
XLogP5.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic 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

3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
CID 162998975
14-methyl-15-oxopentadec-2-enoic acid
CID 163045646
(Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid
CID 10442666
9-hydroxy-2-methylnonanal
CID 140839746
15-hydroxy-2-methylpentadecanal
CID 140839749
2,9-dimethyldecanal
CID 21437669
(E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid
CID 162985310
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
2-methyldodecanal
CID 87784106
(2S)-6-hydroxy-2-methylhexanal
CID 129362666
2-methylundec-10-enal
CID 547085
4-(1-formylcyclohexyl)but-2-enoic acid
CID 123160535

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid (CID 162841867) is (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid is CC(C=O)CCCCCCCCCC1(/C=C/C(=O)O)CCCC1.
What is the InChIKey of (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid?
The InChIKey is PYINCHZTKSSYHC-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(17-21)11-7-5-3-2-4-6-8-13-20(14-9-10-15-20)16-12-19(22)23/h12,16-18H,2-11,13-15H2,1H3,(H,22,23)/b16-12+.
What are the key properties of (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid?
(E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid has a molecular weight of 322.49 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid is sourced from PubChem (CID 162841867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).