2-chloro-4-propan-2-ylcyclopent-2-en-1-one

C8H11ClO — CID 45119110

IUPAC2-chloro-4-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)C1C=C(Cl)C(=O)C1
InChIInChI=1S/C8H11ClO/c1-5(2)6-3-7(9)8(10)4-6/h3,5-6H,4H2,1-2H3
InChIKeyXQTXPKQCWVIUCJ-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.35
Rot. Bonds1

About 2-chloro-4-propan-2-ylcyclopent-2-en-1-one

2-chloro-4-propan-2-ylcyclopent-2-en-1-one (PubChem CID 45119110) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 2-chloro-4-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-chloro-4-propan-2-ylcyclopent-2-en-1-one
PubChem CID45119110
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name2-chloro-4-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)C1C=C(Cl)C(=O)C1
InChIInChI=1S/C8H11ClO/c1-5(2)6-3-7(9)8(10)4-6/h3,5-6H,4H2,1-2H3
InChIKeyXQTXPKQCWVIUCJ-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4,4-dimethylcyclohex-2-en-1-one
CID 12719283
5-(2-Chloropropan-2-yl)-3,5-dimethylcyclopent-2-en-1-one
CID 12815530
5-(2-Chloropropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 17788624
(8S,8aR)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one
CID 11367570
5,6-Dimethyl-2,5,6-trichloro-2-cyclohexen-1-one
CID 129742935
6-Chloro-4-(2-chloropropan-2-yl)-6-methylcyclohex-2-en-1-one
CID 129768125
(8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one
CID 134887955
(8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one
CID 134897971
(5R)-3-chloro-5-methylcyclohex-2-en-1-one
CID 643106
3-Chloro-5-methylcyclohex-2-en-1-one
CID 12641268
2-Chloro-6-methylcyclohex-2-en-1-one
CID 13500137
4,4-Dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one
CID 18320139

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-propan-2-ylcyclopent-2-en-1-one?
The IUPAC name of 2-chloro-4-propan-2-ylcyclopent-2-en-1-one (CID 45119110) is 2-chloro-4-propan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for 2-chloro-4-propan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for 2-chloro-4-propan-2-ylcyclopent-2-en-1-one is CC(C)C1C=C(Cl)C(=O)C1.
What is the InChIKey of 2-chloro-4-propan-2-ylcyclopent-2-en-1-one?
The InChIKey is XQTXPKQCWVIUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c1-5(2)6-3-7(9)8(10)4-6/h3,5-6H,4H2,1-2H3.
What are the key properties of 2-chloro-4-propan-2-ylcyclopent-2-en-1-one?
2-chloro-4-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 158.63 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 45119110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).