2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one

C13H19ClO2 — CID 70460041

IUPAC2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
SMILESCCCCC/C=C\CC1(O)C=C(Cl)C(=O)C1
InChIInChI=1S/C13H19ClO2/c1-2-3-4-5-6-7-8-13(16)9-11(14)12(15)10-13/h6-7,9,16H,2-5,8,10H2,1H3/b7-6-
InChIKeyFBLZLLMQEUYKAB-SREVYHEPSA-N
MW242.75 g/mol
LogP3.34
Rot. Bonds6

About 2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one

2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one (PubChem CID 70460041) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
PubChem CID70460041
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
SMILESCCCCC/C=C\CC1(O)C=C(Cl)C(=O)C1
InChIInChI=1S/C13H19ClO2/c1-2-3-4-5-6-7-8-13(16)9-11(14)12(15)10-13/h6-7,9,16H,2-5,8,10H2,1H3/b7-6-
InChIKeyFBLZLLMQEUYKAB-SREVYHEPSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of 2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one (CID 70460041) is 2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one is CCCCC/C=C\CC1(O)C=C(Cl)C(=O)C1.
What is the InChIKey of 2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The InChIKey is FBLZLLMQEUYKAB-SREVYHEPSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-2-3-4-5-6-7-8-13(16)9-11(14)12(15)10-13/h6-7,9,16H,2-5,8,10H2,1H3/b7-6-.
What are the key properties of 2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one has a molecular weight of 242.75 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 70460041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).