(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone

C17H20O4 — CID 19779984

IUPAC(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
SMILESCCOC1(OCC)C=CC(C(=O)c2ccccc2)C(O)=C1
InChIInChI=1S/C17H20O4/c1-3-20-17(21-4-2)11-10-14(15(18)12-17)16(19)13-8-6-5-7-9-13/h5-12,14,18H,3-4H2,1-2H3
InChIKeyBDJQJXHTDMCMPV-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.27
Rot. Bonds6

About (4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone

(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone (PubChem CID 19779984) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
PubChem CID19779984
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
SMILESCCOC1(OCC)C=CC(C(=O)c2ccccc2)C(O)=C1
InChIInChI=1S/C17H20O4/c1-3-20-17(21-4-2)11-10-14(15(18)12-17)16(19)13-8-6-5-7-9-13/h5-12,14,18H,3-4H2,1-2H3
InChIKeyBDJQJXHTDMCMPV-UHFFFAOYSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 19350036
(4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 67207369
(4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone
CID 19907970
(4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 67766538
4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 22307876
(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone
CID 86055270
1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone
CID 174765956
diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
CID 15498417
phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone
CID 23069385
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394

Frequently Asked Questions

What is the IUPAC name of (4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone (CID 19779984) is (4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone is CCOC1(OCC)C=CC(C(=O)c2ccccc2)C(O)=C1.
What is the InChIKey of (4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The InChIKey is BDJQJXHTDMCMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-20-17(21-4-2)11-10-14(15(18)12-17)16(19)13-8-6-5-7-9-13/h5-12,14,18H,3-4H2,1-2H3.
What are the key properties of (4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone has a molecular weight of 288.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 19779984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).