3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol

C28H44O3 — CID 71477178

IUPAC3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)CCc1c(C)cc(C)c(O)c1O
InChIInChI=1S/C28H44O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-23(5)19-24(6)26(29)27(25)30/h11,13,15,19,29-31H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+
InChIKeyFQYJRKRJXKSCJK-NTZRDTQNSA-N
MW428.66 g/mol
LogP7.60
Rot. Bonds12

About 3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol

3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol (PubChem CID 71477178) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol.

Molecular Properties

Compound Name3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol
PubChem CID71477178
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)CCc1c(C)cc(C)c(O)c1O
InChIInChI=1S/C28H44O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-23(5)19-24(6)26(29)27(25)30/h11,13,15,19,29-31H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+
InChIKeyFQYJRKRJXKSCJK-NTZRDTQNSA-N
XLogP7.60
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol
CID 71117249
2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol
CID 71092176
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
[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
4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid
CID 134475038
2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 74052006
4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one
CID 90436531
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trimethylbenzene
CID 102457415
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol
CID 3035757
1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol
CID 162951969
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
CID 73017728

Frequently Asked Questions

What is the IUPAC name of 3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol?
The IUPAC name of 3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol (CID 71477178) is 3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol.
What is the SMILES notation for 3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol?
The canonical SMILES for 3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)CCc1c(C)cc(C)c(O)c1O.
What is the InChIKey of 3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol?
The InChIKey is FQYJRKRJXKSCJK-NTZRDTQNSA-N. The full InChI is InChI=1S/C28H44O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-23(5)19-24(6)26(29)27(25)30/h11,13,15,19,29-31H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+.
What are the key properties of 3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol?
3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol has a molecular weight of 428.66 g/mol, XLogP of 7.60, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol is sourced from PubChem (CID 71477178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).