1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone

C9H14O — CID 11040773

IUPAC1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1CC=C[C@H](C)C1
InChIInChI=1S/C9H14O/c1-7-4-3-5-9(6-7)8(2)10/h3-4,7,9H,5-6H2,1-2H3/t7-,9-/m0/s1
InChIKeySMFFYCMTESNKHN-CBAPKCEASA-N
MW138.21 g/mol
LogP2.18
Rot. Bonds1

About 1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone

1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 11040773) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone
PubChem CID11040773
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1CC=C[C@H](C)C1
InChIInChI=1S/C9H14O/c1-7-4-3-5-9(6-7)8(2)10/h3-4,7,9H,5-6H2,1-2H3/t7-,9-/m0/s1
InChIKeySMFFYCMTESNKHN-CBAPKCEASA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-hydroxycyclohex-3-en-1-yl)ethanone
CID 71436445
(5R)-3,5-dimethylcyclohexene
CID 142981274
1-[(1R)-cyclohex-3-en-1-yl]ethanone
CID 15562643
(1S)-5-methylcyclohex-3-en-1-amine
CID 175324553
3-methylcyclobutene;sulfane
CID 90110313
1-cyclooct-3-en-1-ylethanone
CID 66747175
1-[(1R,3Z)-cyclooct-3-en-1-yl]ethanone
CID 175990240
1-spiro[2.5]oct-7-en-5-ylethanone
CID 13097454
5-ethyl-3,6,7-trimethylcyclooctene
CID 123325813
1-(5-methoxy-6-methylcyclohex-3-en-1-yl)ethanone
CID 130029378
(1S,5S)-5-hydroxy-N-methylcyclohex-3-ene-1-carboxamide
CID 45084418
1-[(2S,6R)-1-acetyl-6-methyl-3,6-dihydro-2H-pyridin-2-yl]ethanone
CID 59918740

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone (CID 11040773) is 1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone is CC(=O)[C@H]1CC=C[C@H](C)C1.
What is the InChIKey of 1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is SMFFYCMTESNKHN-CBAPKCEASA-N. The full InChI is InChI=1S/C9H14O/c1-7-4-3-5-9(6-7)8(2)10/h3-4,7,9H,5-6H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of 1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone?
1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 138.21 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-5-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 11040773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).