(5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one

C10H13ClO — CID 14001190

IUPAC(5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
SMILESC=C(CCl)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C10H13ClO/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,9H,2,4-6H2,1H3/t9-/m0/s1
InChIKeyAVURFBIZEPTIQC-VIFPVBQESA-N
MW184.67 g/mol
LogP2.71
Rot. Bonds2

About (5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one

(5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 14001190) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID14001190
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
SMILESC=C(CCl)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C10H13ClO/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,9H,2,4-6H2,1H3/t9-/m0/s1
InChIKeyAVURFBIZEPTIQC-VIFPVBQESA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Carvone, (+)-
CID 16724
Carvone, (+-)-
CID 7439
Carvone, (-)-
CID 439570
2,6-Dimethyl-2-cyclohexen-1-one
CID 11094603
Avurfbizeptiqc-uhfffaoysa-
CID 14001189
(5R)-5-(3-Chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
CID 14001191
(5R)-2,5-dimethylcyclohex-2-en-1-one
CID 89467167
6-[(E)-1,2-dichloroethenyl]-2,6-dimethylcyclohex-2-en-1-one
CID 12951289
(5S)-2-methyl-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 53304893
2-Cyclohexen-1-one, 2(or 4)-chloro-3,5,5-trimethyl-
CID 3085735
2-[Chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 68901687
4-Chloro-3-fluoro-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 68901688

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one (CID 14001190) is (5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one is C=C(CCl)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of (5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is AVURFBIZEPTIQC-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13ClO/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,9H,2,4-6H2,1H3/t9-/m0/s1.
What are the key properties of (5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
(5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 184.67 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 14001190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).