2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one

C13H17ClO2 — CID 11356894

IUPAC2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one
SMILESCCCCCC#CCC1(O)C=C(Cl)C(=O)C1
InChIInChI=1S/C13H17ClO2/c1-2-3-4-5-6-7-8-13(16)9-11(14)12(15)10-13/h9,16H,2-5,8,10H2,1H3
InChIKeyMNDYCITUCIVLEZ-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.79
Rot. Bonds4

About 2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one

2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one (PubChem CID 11356894) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one
PubChem CID11356894
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one
SMILESCCCCCC#CCC1(O)C=C(Cl)C(=O)C1
InChIInChI=1S/C13H17ClO2/c1-2-3-4-5-6-7-8-13(16)9-11(14)12(15)10-13/h9,16H,2-5,8,10H2,1H3
InChIKeyMNDYCITUCIVLEZ-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.79
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-Dichloro-4-hydroxy-4-[(z)-2-octenyl]-2-cyclopentenone
CID 15480479
4-Allyl-2-chloro-4-hydroxy-2-cyclopentenone
CID 11275293
2,3-Dichloro-4-hydroxy-4-(2-propynyl)-2-cyclo-pentenone
CID 12115151
2,3-Dichloro-4-hydroxy-4-(2-octynyl)-2-cyclo-pentenone
CID 12115152
4-Hydroxy-4-(2-octynyl)-2-cyclopentenone
CID 12115156
3-Chloro-4-ethyl-4-hydroxycyclopent-2-en-1-one
CID 15372161
3-Chloro-4-hydroxy-4-propan-2-ylcyclopent-2-en-1-one
CID 15372162
2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 70460041
2-Chloro-4-hydroxy-4-prop-2-ynylcyclopent-2-en-1-one
CID 12115154
(4S)-2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 13824445
2,3-Dichloro-4-hydroxy-4-(oct-2-EN-1-YL)cyclopent-2-EN-1-one
CID 71359732

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one?
The IUPAC name of 2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one (CID 11356894) is 2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one.
What is the SMILES notation for 2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one?
The canonical SMILES for 2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one is CCCCCC#CCC1(O)C=C(Cl)C(=O)C1.
What is the InChIKey of 2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one?
The InChIKey is MNDYCITUCIVLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-2-3-4-5-6-7-8-13(16)9-11(14)12(15)10-13/h9,16H,2-5,8,10H2,1H3.
What are the key properties of 2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one?
2-chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one has a molecular weight of 240.73 g/mol, XLogP of 2.79, 4 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-oct-2-ynylcyclopent-2-en-1-one is sourced from PubChem (CID 11356894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).