1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one

C12H20O2 — CID 10921468

IUPAC1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one
SMILESCCC(=O)C1=C(C)C[C@H](O)CC1(C)C
InChIInChI=1S/C12H20O2/c1-5-10(14)11-8(2)6-9(13)7-12(11,3)4/h9,13H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyAWEBWMVKWDSYSS-VIFPVBQESA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds2

About 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one

1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one (PubChem CID 10921468) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one
PubChem CID10921468
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one
SMILESCCC(=O)C1=C(C)C[C@H](O)CC1(C)C
InChIInChI=1S/C12H20O2/c1-5-10(14)11-8(2)6-9(13)7-12(11,3)4/h9,13H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyAWEBWMVKWDSYSS-VIFPVBQESA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 6420999
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2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
1-Hydroxyethylidene)-5,5-dimethyl-1,3-cyclohexanedione
CID 566977
2,4,4-Trimethyl-3-(15-hydroxypentadecyl)-2-cyclohexen-1-one
CID 9799188
3-epi-Perforenone A
CID 639667
Litseahumulane B
CID 10988275
Litseahumulanes A
CID 11118053
Crocusatin J
CID 11183031
Robinlin
CID 10397832

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one?
The IUPAC name of 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one (CID 10921468) is 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one?
The canonical SMILES for 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one is CCC(=O)C1=C(C)C[C@H](O)CC1(C)C.
What is the InChIKey of 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one?
The InChIKey is AWEBWMVKWDSYSS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20O2/c1-5-10(14)11-8(2)6-9(13)7-12(11,3)4/h9,13H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one?
1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one is sourced from PubChem (CID 10921468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).