3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one

C10H16O2 — CID 123771330

IUPAC3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one
SMILESCCC1=C(CO)C(=O)C(C)CC1
InChIInChI=1S/C10H16O2/c1-3-8-5-4-7(2)10(12)9(8)6-11/h7,11H,3-6H2,1-2H3
InChIKeyDCDJTZDSQOZZJH-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds2

About 3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one

3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one (PubChem CID 123771330) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one
PubChem CID123771330
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one
SMILESCCC1=C(CO)C(=O)C(C)CC1
InChIInChI=1S/C10H16O2/c1-3-8-5-4-7(2)10(12)9(8)6-11/h7,11H,3-6H2,1-2H3
InChIKeyDCDJTZDSQOZZJH-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one
CID 11368769
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
CID 14676448
2-Cyclohexen-1-one, 2-[(S)-cyclohexylhydroxymethyl]-
CID 12120385
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 132520339
(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 155558868
Phomotenone
CID 52953427
(6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 162910036
(6S)-6-[(2R,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 162910037
4-Hydroxyhernandulcin
CID 126862
Rehmapicrogenin
CID 15693863
4-Hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 17747181
(3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
CID 132009975

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one?
The IUPAC name of 3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one (CID 123771330) is 3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one is CCC1=C(CO)C(=O)C(C)CC1.
What is the InChIKey of 3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one?
The InChIKey is DCDJTZDSQOZZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-8-5-4-7(2)10(12)9(8)6-11/h7,11H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one?
3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 123771330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).