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

C31H46O4 — CID 54327994

IUPAC1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
SMILESCC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)CCC=C(C)C)c(O)c(C(=O)CC(C)C)c1O
InChIInChI=1S/C31H46O4/c1-20(2)11-9-13-23(7)15-17-25-29(33)26(18-16-24(8)14-10-12-21(3)4)31(35)28(30(25)34)27(32)19-22(5)6/h11-12,15-16,22,33-35H,9-10,13-14,17-19H2,1-8H3
InChIKeySWHVEOQYNVJUSC-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.50
Rot. Bonds13

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

1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one (PubChem CID 54327994) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
PubChem CID54327994
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
SMILESCC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)CCC=C(C)C)c(O)c(C(=O)CC(C)C)c1O
InChIInChI=1S/C31H46O4/c1-20(2)11-9-13-23(7)15-17-25-29(33)26(18-16-24(8)14-10-12-21(3)4)31(35)28(30(25)34)27(32)19-22(5)6/h11-12,15-16,22,33-35H,9-10,13-14,17-19H2,1-8H3
InChIKeySWHVEOQYNVJUSC-UHFFFAOYSA-N
XLogP8.50
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
CID 46934836
3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one
CID 15489188
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
2,6,10,14-tetramethylpentadeca-5,9,13-trien-4-one
CID 162269261
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol
CID 58559414
3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one
CID 54356806
2-methoxy-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone
CID 86702215
6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
CID 163031258
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
(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
1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone
CID 11794855

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one (CID 54327994) is 1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one is CC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)CCC=C(C)C)c(O)c(C(=O)CC(C)C)c1O.
What is the InChIKey of 1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one?
The InChIKey is SWHVEOQYNVJUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-20(2)11-9-13-23(7)15-17-25-29(33)26(18-16-24(8)14-10-12-21(3)4)31(35)28(30(25)34)27(32)19-22(5)6/h11-12,15-16,22,33-35H,9-10,13-14,17-19H2,1-8H3.
What are the key properties of 1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one?
1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one has a molecular weight of 482.71 g/mol, XLogP of 8.50, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one is sourced from PubChem (CID 54327994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).