2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid

C12H15ClO3 — CID 44562649

IUPAC2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid
SMILESCC/C=C\CC1C(=O)C(Cl)=CC1CC(=O)O
InChIInChI=1S/C12H15ClO3/c1-2-3-4-5-9-8(7-11(14)15)6-10(13)12(9)16/h3-4,6,8-9H,2,5,7H2,1H3,(H,14,15)/b4-3-
InChIKeyWRDDVCSXHMKFBX-ARJAWSKDSA-N
MW242.70 g/mol
LogP2.76
Rot. Bonds5

About 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid

2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid (PubChem CID 44562649) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid
PubChem CID44562649
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid
SMILESCC/C=C\CC1C(=O)C(Cl)=CC1CC(=O)O
InChIInChI=1S/C12H15ClO3/c1-2-3-4-5-9-8(7-11(14)15)6-10(13)12(9)16/h3-4,6,8-9H,2,5,7H2,1H3,(H,14,15)/b4-3-
InChIKeyWRDDVCSXHMKFBX-ARJAWSKDSA-N
XLogP2.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid (CID 44562649) is 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid is CC/C=C\CC1C(=O)C(Cl)=CC1CC(=O)O.
What is the InChIKey of 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid?
The InChIKey is WRDDVCSXHMKFBX-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-3-4-5-9-8(7-11(14)15)6-10(13)12(9)16/h3-4,6,8-9H,2,5,7H2,1H3,(H,14,15)/b4-3-.
What are the key properties of 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid?
2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid has a molecular weight of 242.70 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 44562649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).