(4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one

C10H16O2 — CID 11105753

IUPAC(4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CO
InChIInChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9,11H,5-6H2,1-3H3/t9-/m1/s1
InChIKeyKURIDZCRFQNRTO-SECBINFHSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds1

About (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one

(4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 11105753) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID11105753
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CO
InChIInChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9,11H,5-6H2,1-3H3/t9-/m1/s1
InChIKeyKURIDZCRFQNRTO-SECBINFHSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Hydroxy-beta-damascone
CID 6420999
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
Jasminodiol
CID 24896698
Aculene D
CID 146672910
(4S,4AR)-4-(Hydroxymethyl)-3,4A,8,8-tetramethyl-5,6,7,8A-tetrahydro-4H-naphthalen-1-one
CID 11241847
3-epi-Perforenone A
CID 639667
(4R)-4-[(3S)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 23583100
(4Z)-4-[(3S)-3-hydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one
CID 73354989
(4R)-4-[(3R)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 156011196
Incarvilone A
CID 70686503
6,7-Dehydro-7,8-dihydro-3-oxo-alpha-ionol (isomer 1)
CID 5352454
Apocynol A
CID 11053300

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one (CID 11105753) is (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)[C@@H]1CO.
What is the InChIKey of (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is KURIDZCRFQNRTO-SECBINFHSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9,11H,5-6H2,1-3H3/t9-/m1/s1.
What are the key properties of (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
(4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11105753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).