1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone

C9H13ClO — CID 131018953

IUPAC1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@]1(Cl)CC=CC[C@@H]1C
InChIInChI=1S/C9H13ClO/c1-7-5-3-4-6-9(7,10)8(2)11/h3-4,7H,5-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyPVUWDSKGOAYBIS-IONNQARKSA-N
MW172.66 g/mol
LogP2.54
Rot. Bonds1

About 1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone

1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 131018953) has the molecular formula C9H13ClO and a molecular weight of 172.66 g/mol. Its IUPAC name is 1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone
PubChem CID131018953
Molecular FormulaC9H13ClO
Molecular Weight172.66 g/mol
Exact Mass172.07
IUPAC Name1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@]1(Cl)CC=CC[C@@H]1C
InChIInChI=1S/C9H13ClO/c1-7-5-3-4-6-9(7,10)8(2)11/h3-4,7H,5-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyPVUWDSKGOAYBIS-IONNQARKSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.54
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

(5S)-4,4,5-trimethylcyclohexene
CID 123287242
[(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate
CID 67640795
4,5-dimethyl-4-nitrocyclohexene
CID 163844382
carbonic acid;1,1-dichloro-2-methylcyclopropane
CID 68873513
(S)-[(1R,6R)-1-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]-[(1S,6R)-6-methylcyclohex-3-en-1-yl]methanol
CID 124819181
(S)-[(1S,6R)-1-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]-[(1S,6R)-6-methylcyclohex-3-en-1-yl]methanol
CID 124819183
1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone
CID 174714377
(8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate
CID 5231442
1-(4a-hydroxy-1,3,4,5,8,8a-hexahydroisoquinolin-2-yl)ethanone
CID 121223133
4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one
CID 130036798
[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 101412395
1-(1-amino-2-methylcyclopropyl)ethanone
CID 22091718

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone (CID 131018953) is 1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone is CC(=O)[C@@]1(Cl)CC=CC[C@@H]1C.
What is the InChIKey of 1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is PVUWDSKGOAYBIS-IONNQARKSA-N. The full InChI is InChI=1S/C9H13ClO/c1-7-5-3-4-6-9(7,10)8(2)11/h3-4,7H,5-6H2,1-2H3/t7-,9+/m0/s1.
What are the key properties of 1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone?
1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 172.66 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 131018953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).