(4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone

C15H16O4 — CID 67766538

IUPAC(4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESCCOC1=CC(O)(O)C(C(=O)c2ccccc2)C=C1
InChIInChI=1S/C15H16O4/c1-2-19-12-8-9-13(15(17,18)10-12)14(16)11-6-4-3-5-7-11/h3-10,13,17-18H,2H2,1H3
InChIKeyVEPITWRZCPERGA-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.66
Rot. Bonds4

About (4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone

(4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone (PubChem CID 67766538) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
PubChem CID67766538
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESCCOC1=CC(O)(O)C(C(=O)c2ccccc2)C=C1
InChIInChI=1S/C15H16O4/c1-2-19-12-8-9-13(15(17,18)10-12)14(16)11-6-4-3-5-7-11/h3-10,13,17-18H,2H2,1H3
InChIKeyVEPITWRZCPERGA-UHFFFAOYSA-N
XLogP1.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one
CID 66608147
(6-fluoro-4,6-dimethoxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 67841823
[6-hydroxy-4-[2-(2-hydroxyethoxy)phenyl]-6-methylcyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 175549786
(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 19779984
2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione
CID 10777582
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
1-(2-chlorophenyl)-5-ethoxy-2-methyl-2H-pyridine
CID 156754589
[2-(4-ethoxyphenyl)cyclopropyl]-phenylmethanone
CID 14939960
(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
(6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 175294174
diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
CID 15498417
1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone
CID 174765956

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
The IUPAC name of (4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone (CID 67766538) is (4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone is CCOC1=CC(O)(O)C(C(=O)c2ccccc2)C=C1.
What is the InChIKey of (4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
The InChIKey is VEPITWRZCPERGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-19-12-8-9-13(15(17,18)10-12)14(16)11-6-4-3-5-7-11/h3-10,13,17-18H,2H2,1H3.
What are the key properties of (4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
(4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone has a molecular weight of 260.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 67766538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).