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

C11H18O2 — CID 11344383

IUPAC2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one
SMILESC[C@@H]1C=CCC[C@@H]1C(=O)C(C)(C)O
InChIInChI=1S/C11H18O2/c1-8-6-4-5-7-9(8)10(12)11(2,3)13/h4,6,8-9,13H,5,7H2,1-3H3/t8-,9+/m1/s1
InChIKeyMZMCZTVVMDHCMN-BDAKNGLRSA-N
MW182.26 g/mol
LogP1.93
Rot. Bonds2

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

2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one (PubChem CID 11344383) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one
PubChem CID11344383
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one
SMILESC[C@@H]1C=CCC[C@@H]1C(=O)C(C)(C)O
InChIInChI=1S/C11H18O2/c1-8-6-4-5-7-9(8)10(12)11(2,3)13/h4,6,8-9,13H,5,7H2,1-3H3/t8-,9+/m1/s1
InChIKeyMZMCZTVVMDHCMN-BDAKNGLRSA-N
XLogP1.93
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 ≤ 51.93
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

(S)-(+)-5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one
CID 12736466
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one, (S)-
CID 10313290
8-Hydroxycarvotanacetone
CID 143717
(6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-one
CID 13967632
Verticinol A
CID 139585723
(6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
CID 163071598
6-Hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one
CID 14413024
2-Cyclohexen-1-one, 6-(1-hydroxy-1-methylethyl)-3-methyl-
CID 557484
1-(1-Hydroxycyclohex-3-en-1-yl)ethanone
CID 12921387
6-Hydroxy-6,10-dimethylundec-9-en-5-one
CID 12447070
(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one
CID 13207409
2-hydroxy-2-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]propan-1-one
CID 101267962

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one (CID 11344383) is 2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one is C[C@@H]1C=CCC[C@@H]1C(=O)C(C)(C)O.
What is the InChIKey of 2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one?
The InChIKey is MZMCZTVVMDHCMN-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-6-4-5-7-9(8)10(12)11(2,3)13/h4,6,8-9,13H,5,7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of 2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one?
2-hydroxy-2-methyl-1-[(1S,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.93, 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,2R)-2-methylcyclohex-3-en-1-yl]propan-1-one is sourced from PubChem (CID 11344383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).