(4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone

C14H14O3 — CID 163675524

IUPAC(4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESCC1(C(=O)c2ccccc2)C=CC(O)=CC1O
InChIInChI=1S/C14H14O3/c1-14(8-7-11(15)9-12(14)16)13(17)10-5-3-2-4-6-10/h2-9,12,15-16H,1H3
InChIKeyJGIXRTGYTOCWRO-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.25
Rot. Bonds2

About (4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone

(4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone (PubChem CID 163675524) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
PubChem CID163675524
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESCC1(C(=O)c2ccccc2)C=CC(O)=CC1O
InChIInChI=1S/C14H14O3/c1-14(8-7-11(15)9-12(14)16)13(17)10-5-3-2-4-6-10/h2-9,12,15-16H,1H3
InChIKeyJGIXRTGYTOCWRO-UHFFFAOYSA-N
XLogP2.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
CID 151500520
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
1,2-diphenylethane-1,2-dione;iron
CID 70488368
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991470
(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 150290031
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
iron;1-phenylethanone
CID 70488357
(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone
CID 175540001
phenyl-[(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035581
phenyl-[(3R,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035583

Frequently Asked Questions

What is the IUPAC name of (4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone?
The IUPAC name of (4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone (CID 163675524) is (4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone is CC1(C(=O)c2ccccc2)C=CC(O)=CC1O.
What is the InChIKey of (4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone?
The InChIKey is JGIXRTGYTOCWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-14(8-7-11(15)9-12(14)16)13(17)10-5-3-2-4-6-10/h2-9,12,15-16H,1H3.
What are the key properties of (4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone?
(4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone has a molecular weight of 230.26 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 163675524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).