4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one

C17H20O3 — CID 14568585

IUPAC4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one
SMILESCC1=CC(CO)=CC(C)(COCc2ccccc2)C1=O
InChIInChI=1S/C17H20O3/c1-13-8-15(10-18)9-17(2,16(13)19)12-20-11-14-6-4-3-5-7-14/h3-9,18H,10-12H2,1-2H3
InChIKeyKTVBBNUWCNDMQI-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.66
Rot. Bonds5

About 4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one

4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one (PubChem CID 14568585) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one
PubChem CID14568585
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one
SMILESCC1=CC(CO)=CC(C)(COCc2ccccc2)C1=O
InChIInChI=1S/C17H20O3/c1-13-8-15(10-18)9-17(2,16(13)19)12-20-11-14-6-4-3-5-7-14/h3-9,18H,10-12H2,1-2H3
InChIKeyKTVBBNUWCNDMQI-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
ethane;phenylmethoxymethylbenzene
CID 90943549
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
[1-(phenylmethoxymethyl)cyclopentyl]methanol
CID 83671115
[(1R)-2,2-dibromo-1-methylcyclopropyl]methoxymethylbenzene
CID 164670270
(5S)-4-hydroxy-3,5-dimethyl-5-[4-(phenylmethoxymethyl)phenyl]thiophen-2-one
CID 136764910
(1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol
CID 11851361
CID 66734377
CID 66734377
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one (CID 14568585) is 4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one is CC1=CC(CO)=CC(C)(COCc2ccccc2)C1=O.
What is the InChIKey of 4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is KTVBBNUWCNDMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-13-8-15(10-18)9-17(2,16(13)19)12-20-11-14-6-4-3-5-7-14/h3-9,18H,10-12H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one?
4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 272.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 14568585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).