2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid

C12H16O3 — CID 92974064

IUPAC2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@@H]1CC(=O)O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
InChIKeyKJWUKJXAYNQYSS-HWKXXFMVSA-N
MW208.26 g/mol
LogP2.19
Rot. Bonds5

About 2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid

2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid (PubChem CID 92974064) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid
PubChem CID92974064
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@@H]1CC(=O)O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
InChIKeyKJWUKJXAYNQYSS-HWKXXFMVSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid (CID 92974064) is 2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid is CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid?
The InChIKey is KJWUKJXAYNQYSS-HWKXXFMVSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1.
What are the key properties of 2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid?
2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid has a molecular weight of 208.26 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 92974064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).