2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol

C31H44O3 — CID 71092176

IUPAC2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)(O)CCc1c(C)c(O)c2ccccc2c1O
InChIInChI=1S/C31H44O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-31(6,34)21-19-26-25(5)29(32)27-17-7-8-18-28(27)30(26)33/h7-8,12,14,16-18,32-34H,9-11,13,15,19-21H2,1-6H3
InChIKeyKCXBIKUCEWEVNA-UHFFFAOYSA-N
MW464.69 g/mol
LogP8.44
Rot. Bonds12

About 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol

2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol (PubChem CID 71092176) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol.

Molecular Properties

Compound Name2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol
PubChem CID71092176
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)(O)CCc1c(C)c(O)c2ccccc2c1O
InChIInChI=1S/C31H44O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-31(6,34)21-19-26-25(5)29(32)27-17-7-8-18-28(27)30(26)33/h7-8,12,14,16-18,32-34H,9-11,13,15,19-21H2,1-6H3
InChIKeyKCXBIKUCEWEVNA-UHFFFAOYSA-N
XLogP8.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.44
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'}

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Related Compounds

2-[(2E,6E,10E,14E,18E,22Z,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methylnaphthalene-1,4-diol
CID 175684261
2-methyl-3-[(2E,6E,10Z,14Z,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 134823864
2-methyl-3-[(2E,6Z,10Z,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 172914185
2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol
CID 163201273
2-methyl-3-[(2Z,6Z,10Z,14E,18E,22E,26Z,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 156599551
ethane;2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylnaphthalene-1,4-diol
CID 144787594
3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol
CID 71477178
2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 160987937
2-methyl-3-[(2E,6E,10E,14E,18Z,22E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,34-heptaenyl]naphthalene-1,4-diol
CID 156905875
2-methyl-3-[(2E,6E,10E,14E)-3,7,11,15-tetramethylnonadeca-2,6,10,14,18-pentaenyl]naphthalene-1,4-diol
CID 163410132
5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol
CID 71117249
[4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate
CID 146478351

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol?
The IUPAC name of 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol (CID 71092176) is 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol.
What is the SMILES notation for 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol?
The canonical SMILES for 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)(O)CCc1c(C)c(O)c2ccccc2c1O.
What is the InChIKey of 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol?
The InChIKey is KCXBIKUCEWEVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-31(6,34)21-19-26-25(5)29(32)27-17-7-8-18-28(27)30(26)33/h7-8,12,14,16-18,32-34H,9-11,13,15,19-21H2,1-6H3.
What are the key properties of 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol?
2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol has a molecular weight of 464.69 g/mol, XLogP of 8.44, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol is sourced from PubChem (CID 71092176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).