2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol

C27H40O3 — CID 74052006

IUPAC2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol
SMILESCC(C)=CCCC(C)(O)C=CCC(C)=CCCC(C)=CCc1cc(O)cc(C)c1O
InChIInChI=1S/C27H40O3/c1-20(2)10-8-16-27(6,30)17-9-13-21(3)11-7-12-22(4)14-15-24-19-25(28)18-23(5)26(24)29/h9-11,14,17-19,28-30H,7-8,12-13,15-16H2,1-6H3
InChIKeyXBSFKKHIMQOPQZ-UHFFFAOYSA-N
MW412.61 g/mol
LogP7.07
Rot. Bonds11

About 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol

2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol (PubChem CID 74052006) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol
PubChem CID74052006
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol
SMILESCC(C)=CCCC(C)(O)C=CCC(C)=CCCC(C)=CCc1cc(O)cc(C)c1O
InChIInChI=1S/C27H40O3/c1-20(2)10-8-16-27(6,30)17-9-13-21(3)11-7-12-22(4)14-15-24-19-25(28)18-23(5)26(24)29/h9-11,14,17-19,28-30H,7-8,12-13,15-16H2,1-6H3
InChIKeyXBSFKKHIMQOPQZ-UHFFFAOYSA-N
XLogP7.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol with MolForge

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Related Compounds

2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
2-(5-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 72726465
1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 162848992
(2E,5E,9E)-2-[2-(2,5-dihydroxy-3-methylphenyl)ethylidene]-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 69417049
3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid
CID 169492662
3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid
CID 162814226
3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
CID 90355725
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-methoxybenzene-1,4-diol
CID 50986202
2-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-1,4-diol
CID 53481383
2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 586428
4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382
3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol
CID 71477178

Frequently Asked Questions

What is the IUPAC name of 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol?
The IUPAC name of 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol (CID 74052006) is 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol.
What is the SMILES notation for 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol?
The canonical SMILES for 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol is CC(C)=CCCC(C)(O)C=CCC(C)=CCCC(C)=CCc1cc(O)cc(C)c1O.
What is the InChIKey of 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol?
The InChIKey is XBSFKKHIMQOPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-20(2)10-8-16-27(6,30)17-9-13-21(3)11-7-12-22(4)14-15-24-19-25(28)18-23(5)26(24)29/h9-11,14,17-19,28-30H,7-8,12-13,15-16H2,1-6H3.
What are the key properties of 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol?
2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol has a molecular weight of 412.61 g/mol, XLogP of 7.07, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol is sourced from PubChem (CID 74052006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).