2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid

C14H20O5 — CID 71620241

IUPAC2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid
SMILESCC(=O)OCC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)O
InChIInChI=1S/C14H20O5/c1-10(15)19-8-4-2-3-5-12-11(9-14(17)18)6-7-13(12)16/h2-3,11-12H,4-9H2,1H3,(H,17,18)/b3-2-/t11-,12-/m0/s1
InChIKeyOHUFYQPHPPUYFV-KRURLVKSSA-N
MW268.31 g/mol
LogP1.96
Rot. Bonds7

About 2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid

2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid (PubChem CID 71620241) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid
PubChem CID71620241
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid
SMILESCC(=O)OCC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)O
InChIInChI=1S/C14H20O5/c1-10(15)19-8-4-2-3-5-12-11(9-14(17)18)6-7-13(12)16/h2-3,11-12H,4-9H2,1H3,(H,17,18)/b3-2-/t11-,12-/m0/s1
InChIKeyOHUFYQPHPPUYFV-KRURLVKSSA-N
XLogP1.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid
CID 25190960
2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
CID 5281204
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
2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
CID 149288803
2-[(1R,2R)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate
CID 126961031
2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate
CID 126961020
2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid
CID 90840088
2-[3-oxo-2-[(E)-4-sulfooxypent-2-enyl]cyclopentyl]acetic acid
CID 87909352

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid (CID 71620241) is 2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid is CC(=O)OCC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid?
The InChIKey is OHUFYQPHPPUYFV-KRURLVKSSA-N. The full InChI is InChI=1S/C14H20O5/c1-10(15)19-8-4-2-3-5-12-11(9-14(17)18)6-7-13(12)16/h2-3,11-12H,4-9H2,1H3,(H,17,18)/b3-2-/t11-,12-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid?
2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid has a molecular weight of 268.31 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid is sourced from PubChem (CID 71620241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).