(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone

C14H14O4 — CID 19350036

IUPAC(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone
SMILESCOC1(O)C=CC(C(=O)c2ccccc2)C(O)=C1
InChIInChI=1S/C14H14O4/c1-18-14(17)8-7-11(12(15)9-14)13(16)10-5-3-2-4-6-10/h2-9,11,15,17H,1H3
InChIKeyKBYUCPXIGOOPMY-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.83
Rot. Bonds3

About (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone

(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone (PubChem CID 19350036) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone
PubChem CID19350036
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone
SMILESCOC1(O)C=CC(C(=O)c2ccccc2)C(O)=C1
InChIInChI=1S/C14H14O4/c1-18-14(17)8-7-11(12(15)9-14)13(16)10-5-3-2-4-6-10/h2-9,11,15,17H,1H3
InChIKeyKBYUCPXIGOOPMY-UHFFFAOYSA-N
XLogP1.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 67207369
(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 19779984
(4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone
CID 19907970
6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 159234773
(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
(6-fluoro-4,6-dimethoxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 67841823
(4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 67766538
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate
CID 134562722
(6-cyclohexyl-6-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 160596200
2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone
CID 22253865
phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone
CID 23069385

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone (CID 19350036) is (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone is COC1(O)C=CC(C(=O)c2ccccc2)C(O)=C1.
What is the InChIKey of (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The InChIKey is KBYUCPXIGOOPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-18-14(17)8-7-11(12(15)9-14)13(16)10-5-3-2-4-6-10/h2-9,11,15,17H,1H3.
What are the key properties of (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone has a molecular weight of 246.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 19350036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).