1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone

C28H40O4 — CID 46934836

IUPAC1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
SMILESCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(C/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C28H40O4/c1-18(2)10-8-12-20(5)14-16-23-26(30)24(28(32)25(22(7)29)27(23)31)17-15-21(6)13-9-11-19(3)4/h10-11,14-15,30-32H,8-9,12-13,16-17H2,1-7H3/b20-14+,21-15+
InChIKeyASZPGUREWJTOPQ-OZNQKUEASA-N
MW440.62 g/mol
LogP7.48
Rot. Bonds11

About 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone

1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone (PubChem CID 46934836) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
PubChem CID46934836
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
SMILESCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(C/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C28H40O4/c1-18(2)10-8-12-20(5)14-16-23-26(30)24(28(32)25(22(7)29)27(23)31)17-15-21(6)13-9-11-19(3)4/h10-11,14-15,30-32H,8-9,12-13,16-17H2,1-7H3/b20-14+,21-15+
InChIKeyASZPGUREWJTOPQ-OZNQKUEASA-N
XLogP7.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
CID 54327994
1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone
CID 11794855
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-3,5-dimethylbenzoic acid
CID 87624137
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol
CID 58559414
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5317377
(6S)-2-acetyl-4-[[3-butanoyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 162938956
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone?
The IUPAC name of 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone (CID 46934836) is 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone?
The canonical SMILES for 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone is CC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(C/C=C(\C)CCC=C(C)C)c1O.
What is the InChIKey of 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone?
The InChIKey is ASZPGUREWJTOPQ-OZNQKUEASA-N. The full InChI is InChI=1S/C28H40O4/c1-18(2)10-8-12-20(5)14-16-23-26(30)24(28(32)25(22(7)29)27(23)31)17-15-21(6)13-9-11-19(3)4/h10-11,14-15,30-32H,8-9,12-13,16-17H2,1-7H3/b20-14+,21-15+.
What are the key properties of 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone?
1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone has a molecular weight of 440.62 g/mol, XLogP of 7.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone is sourced from PubChem (CID 46934836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).