2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride

C12H19ClO3 — CID 175288857

IUPAC2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)O.Cl
InChIInChI=1S/C12H18O3.ClH/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;/h3-4,9-10H,2,5-8H2,1H3,(H,14,15);1H/b4-3-;/t9-,10-;/m0./s1
InChIKeyVMDWAXYHRGWMFT-UFKNRWLNSA-N
MW246.73 g/mol
LogP2.83
Rot. Bonds5

About 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride

2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride (PubChem CID 175288857) has the molecular formula C12H19ClO3 and a molecular weight of 246.73 g/mol. Its IUPAC name is 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
PubChem CID175288857
Molecular FormulaC12H19ClO3
Molecular Weight246.73 g/mol
Exact Mass246.10
IUPAC Name2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)O.Cl
InChIInChI=1S/C12H18O3.ClH/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;/h3-4,9-10H,2,5-8H2,1H3,(H,14,15);1H/b4-3-;/t9-,10-;/m0./s1
InChIKeyVMDWAXYHRGWMFT-UFKNRWLNSA-N
XLogP2.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 52.83
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,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride?
The IUPAC name of 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride (CID 175288857) is 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride is CC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)O.Cl.
What is the InChIKey of 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride?
The InChIKey is VMDWAXYHRGWMFT-UFKNRWLNSA-N. The full InChI is InChI=1S/C12H18O3.ClH/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;/h3-4,9-10H,2,5-8H2,1H3,(H,14,15);1H/b4-3-;/t9-,10-;/m0./s1.
What are the key properties of 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride?
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride has a molecular weight of 246.73 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride is sourced from PubChem (CID 175288857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).