1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one

C20H28O4 — CID 162925245

IUPAC1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1c(O)cc(OC=C(C)CCC=C(C)C)cc1O
InChIInChI=1S/C20H28O4/c1-6-15(5)20(23)19-17(21)10-16(11-18(19)22)24-12-14(4)9-7-8-13(2)3/h8,10-12,15,21-22H,6-7,9H2,1-5H3
InChIKeySKTDZBVNXYOMFX-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.36
Rot. Bonds8

About 1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one

1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one (PubChem CID 162925245) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one
PubChem CID162925245
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1c(O)cc(OC=C(C)CCC=C(C)C)cc1O
InChIInChI=1S/C20H28O4/c1-6-15(5)20(23)19-17(21)10-16(11-18(19)22)24-12-14(4)9-7-8-13(2)3/h8,10-12,15,21-22H,6-7,9H2,1-5H3
InChIKeySKTDZBVNXYOMFX-UHFFFAOYSA-N
XLogP5.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one
CID 163096096
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one
CID 162845189
3-[(4E)-5,9-dimethyldeca-4,8-dien-3-yl]oxy-5-hydroxybenzoic acid
CID 151186182
8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one
CID 162897676
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one
CID 5464895
[(1S)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-2-oxochromen-4-yl]propyl] acetate
CID 162967951
1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one
CID 57379193
2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one
CID 71458439
1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one
CID 57379195
1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone
CID 24761036
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one (CID 162925245) is 1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one is CCC(C)C(=O)c1c(O)cc(OC=C(C)CCC=C(C)C)cc1O.
What is the InChIKey of 1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one?
The InChIKey is SKTDZBVNXYOMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-6-15(5)20(23)19-17(21)10-16(11-18(19)22)24-12-14(4)9-7-8-13(2)3/h8,10-12,15,21-22H,6-7,9H2,1-5H3.
What are the key properties of 1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one?
1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one has a molecular weight of 332.44 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one is sourced from PubChem (CID 162925245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).