1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one

C11H16O2 — CID 151171751

IUPAC1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one
SMILESCC(=O)CC1C=CC=CC1(C)CO
InChIInChI=1S/C11H16O2/c1-9(13)7-10-5-3-4-6-11(10,2)8-12/h3-6,10,12H,7-8H2,1-2H3
InChIKeyNCKRTZSDNFWGRY-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.71
Rot. Bonds3

About 1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one

1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one (PubChem CID 151171751) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one
PubChem CID151171751
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one
SMILESCC(=O)CC1C=CC=CC1(C)CO
InChIInChI=1S/C11H16O2/c1-9(13)7-10-5-3-4-6-11(10,2)8-12/h3-6,10,12H,7-8H2,1-2H3
InChIKeyNCKRTZSDNFWGRY-UHFFFAOYSA-N
XLogP1.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Crocusatin C
CID 11105753
(1S,8aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,8a-dimethyl-1H-naphthalene-2,6-dione
CID 172440225
(6S)-6-(3-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-one
CID 639372
(4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one
CID 25192042
2-Hydroxy-1-[(1s,2r,6r)-2-methyl-6-vinylcyclo-hex-3-en-1-yl]ethanone
CID 129758399
(4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 138980330
6-(3-Hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-one
CID 21598722
6-(2-Hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one
CID 21333566
3,3-Dimethyl-6-(2-hydroxyethyl)-bicyclo(2.2.2)-octa-5,7-diene-2-one
CID 21333567
5-(1-Hydroxypropan-2-yl)cyclohexa-2,4-dienone
CID 46856272
5-(2-Hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 53896261
5-(2-Hydroxyethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 54154474

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one?
The IUPAC name of 1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one (CID 151171751) is 1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one.
What is the SMILES notation for 1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one?
The canonical SMILES for 1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one is CC(=O)CC1C=CC=CC1(C)CO.
What is the InChIKey of 1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one?
The InChIKey is NCKRTZSDNFWGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(13)7-10-5-3-4-6-11(10,2)8-12/h3-6,10,12H,7-8H2,1-2H3.
What are the key properties of 1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one?
1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one is sourced from PubChem (CID 151171751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).