2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid

C13H20O3 — CID 149288803

IUPAC2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
SMILESCC/C=C/CCC1C(=O)CC[C@H]1CC(=O)O
InChIInChI=1S/C13H20O3/c1-2-3-4-5-6-11-10(9-13(15)16)7-8-12(11)14/h3-4,10-11H,2,5-9H2,1H3,(H,15,16)/b4-3+/t10-,11?/m0/s1
InChIKeyXUKVPNJITUIMAE-BROQKSIOSA-N
MW224.30 g/mol
LogP2.80
Rot. Bonds6

About 2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid

2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid (PubChem CID 149288803) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
PubChem CID149288803
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
SMILESCC/C=C/CCC1C(=O)CC[C@H]1CC(=O)O
InChIInChI=1S/C13H20O3/c1-2-3-4-5-6-11-10(9-13(15)16)7-8-12(11)14/h3-4,10-11H,2,5-9H2,1H3,(H,15,16)/b4-3+/t10-,11?/m0/s1
InChIKeyXUKVPNJITUIMAE-BROQKSIOSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458
2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 25245751
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
CID 175288857
2-(2-but-3-ynyl-3-oxocyclopentyl)acetic acid
CID 139986974
4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoic acid
CID 14311116
2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid
CID 25190960
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 174803900
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335
methyl 2-[3-oxo-2-[(Z)-pent-3-enyl]cyclopentyl]acetate
CID 172720888
2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid
CID 71620241
2-[(1R,2R)-2-[(4S)-4-hydroxypentyl]-3-oxocyclopentyl]acetic acid
CID 163089479
methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid?
The IUPAC name of 2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid (CID 149288803) is 2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid is CC/C=C/CCC1C(=O)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid?
The InChIKey is XUKVPNJITUIMAE-BROQKSIOSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-4-5-6-11-10(9-13(15)16)7-8-12(11)14/h3-4,10-11H,2,5-9H2,1H3,(H,15,16)/b4-3+/t10-,11?/m0/s1.
What are the key properties of 2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid?
2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid has a molecular weight of 224.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid is sourced from PubChem (CID 149288803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).