2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one

C13H18Cl2O2 — CID 15480479

IUPAC2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
SMILESCCCCC/C=C\CC1(O)CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C13H18Cl2O2/c1-2-3-4-5-6-7-8-13(17)9-10(16)11(14)12(13)15/h6-7,17H,2-5,8-9H2,1H3/b7-6-
InChIKeyUZCQGALWIJJSPB-SREVYHEPSA-N
MW277.19 g/mol
LogP3.91
Rot. Bonds6

About 2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one

2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one (PubChem CID 15480479) has the molecular formula C13H18Cl2O2 and a molecular weight of 277.19 g/mol. Its IUPAC name is 2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
PubChem CID15480479
Molecular FormulaC13H18Cl2O2
Molecular Weight277.19 g/mol
Exact Mass276.07
IUPAC Name2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
SMILESCCCCC/C=C\CC1(O)CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C13H18Cl2O2/c1-2-3-4-5-6-7-8-13(17)9-10(16)11(14)12(13)15/h6-7,17H,2-5,8-9H2,1H3/b7-6-
InChIKeyUZCQGALWIJJSPB-SREVYHEPSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.91
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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Related Compounds

2-Cyclopenten-1-one, 2,3-dichloro-4-hydroxy-4-(2-propenyl)-
CID 5324036
4-Tert-butyl-3-chloro-4-hydroxycyclopent-2-en-1-one
CID 10954309
4-Allyl-2-chloro-4-hydroxy-2-cyclopentenone
CID 11275293
2,3-Dichloro-4-ethenyl-4-hydroxycyclopent-2-en-1-one
CID 12115150
2,3-Dichloro-4-hydroxy-4-(2-octynyl)-2-cyclo-pentenone
CID 12115152
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
(4S)-2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
CID 15939109
2-Chloro-4-hydroxy-4-oct-2-ynylcyclopent-2-en-1-one
CID 11356894
2-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 70460041
(4R)-4-hydroxy-4-oct-2-enylcyclopent-2-en-1-one
CID 139926562
4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 11074618

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of 2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one (CID 15480479) is 2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for 2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one is CCCCC/C=C\CC1(O)CC(=O)C(Cl)=C1Cl.
What is the InChIKey of 2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The InChIKey is UZCQGALWIJJSPB-SREVYHEPSA-N. The full InChI is InChI=1S/C13H18Cl2O2/c1-2-3-4-5-6-7-8-13(17)9-10(16)11(14)12(13)15/h6-7,17H,2-5,8-9H2,1H3/b7-6-.
What are the key properties of 2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one has a molecular weight of 277.19 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-hydroxy-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 15480479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).