2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one

C11H18O2 — CID 101267962

IUPAC2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one
SMILESCC1=CC[C@@H](C(=O)C(C)(C)O)CC1
InChIInChI=1S/C11H18O2/c1-8-4-6-9(7-5-8)10(12)11(2,3)13/h4,9,13H,5-7H2,1-3H3/t9-/m1/s1
InChIKeyYMLPUSRALODSNQ-SECBINFHSA-N
MW182.26 g/mol
LogP2.07
Rot. Bonds2

About 2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one

2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one (PubChem CID 101267962) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one
PubChem CID101267962
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one
SMILESCC1=CC[C@@H](C(=O)C(C)(C)O)CC1
InChIInChI=1S/C11H18O2/c1-8-4-6-9(7-5-8)10(12)11(2,3)13/h4,9,13H,5-7H2,1-3H3/t9-/m1/s1
InChIKeyYMLPUSRALODSNQ-SECBINFHSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Liral
CID 91604
2-Hydroxypiperitone
CID 79023
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
2-Hydroxy-3-isopropyl-6-methylcyclohex-2-enone
CID 108261
(2S,5R)-2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone
CID 443522
Isoperezone
CID 178981
(+)-Hernandulcin
CID 125608
3-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
CID 162105
6-(2-Hydroxy-6-methylhept-5-en-2-yl)-3-methylcyclohex-2-en-1-one
CID 12051505
(1R,4S)-1-hydroxylimonen-2-one
CID 24883459
1-Hydroxymenth-8-en-2-one
CID 262800
Hydroxyperezone
CID 161206

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one (CID 101267962) is 2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one is CC1=CC[C@@H](C(=O)C(C)(C)O)CC1.
What is the InChIKey of 2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one?
The InChIKey is YMLPUSRALODSNQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-4-6-9(7-5-8)10(12)11(2,3)13/h4,9,13H,5-7H2,1-3H3/t9-/m1/s1.
What are the key properties of 2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one?
2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one is sourced from PubChem (CID 101267962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).