3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol

C29H40O3 — CID 162927322

IUPAC3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol
SMILESCc1cccc(CCCCCCCC=CCC=CCCCCc2cccc(O)c2O)c1O
InChIInChI=1S/C29H40O3/c1-24-18-16-21-25(28(24)31)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-26-22-17-23-27(30)29(26)32/h2-3,7,9,16-18,21-23,30-32H,4-6,8,10-15,19-20H2,1H3
InChIKeyGWKYPJJPCAIBMO-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.91
Rot. Bonds15

About 3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol

3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol (PubChem CID 162927322) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol
PubChem CID162927322
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol
SMILESCc1cccc(CCCCCCCC=CCC=CCCCCc2cccc(O)c2O)c1O
InChIInChI=1S/C29H40O3/c1-24-18-16-21-25(28(24)31)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-26-22-17-23-27(30)29(26)32/h2-3,7,9,16-18,21-23,30-32H,4-6,8,10-15,19-20H2,1H3
InChIKeyGWKYPJJPCAIBMO-UHFFFAOYSA-N
XLogP7.91
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol
CID 6446932
3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol;3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol;3-[(E)-pentadec-8-enyl]benzene-1,2-diol
CID 5478165
2-methyl-6-undecylphenol
CID 174998801
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110
3-(4-fluorobutyl)benzene-1,2-diol
CID 68899588
2-(2-bromoethyl)-6-methylphenol
CID 21464053
4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol
CID 75595906
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
2-hydroxy-6-tridec-8-enylbenzoic acid
CID 73188302
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
CID 102317584
3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751

Frequently Asked Questions

What is the IUPAC name of 3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol?
The IUPAC name of 3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol (CID 162927322) is 3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol.
What is the SMILES notation for 3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol?
The canonical SMILES for 3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol is Cc1cccc(CCCCCCCC=CCC=CCCCCc2cccc(O)c2O)c1O.
What is the InChIKey of 3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol?
The InChIKey is GWKYPJJPCAIBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3/c1-24-18-16-21-25(28(24)31)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-26-22-17-23-27(30)29(26)32/h2-3,7,9,16-18,21-23,30-32H,4-6,8,10-15,19-20H2,1H3.
What are the key properties of 3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol?
3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol has a molecular weight of 436.64 g/mol, XLogP of 7.91, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol is sourced from PubChem (CID 162927322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).