2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol

C27H36O4 — CID 14033289

IUPAC2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol
SMILESC/C(=C\C(O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CC/C=C(\C)Cc1cc(C)co1
InChIInChI=1S/C27H36O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17,24,28-30H,6-7,10,12-13H2,1-5H3/b18-11+,19-8+,20-9+
InChIKeyBWWUGYWTYAYXJO-PYGWAEJBSA-N
MW424.58 g/mol
LogP6.46
Rot. Bonds10

About 2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol

2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol (PubChem CID 14033289) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol
PubChem CID14033289
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol
SMILESC/C(=C\C(O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CC/C=C(\C)Cc1cc(C)co1
InChIInChI=1S/C27H36O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17,24,28-30H,6-7,10,12-13H2,1-5H3/b18-11+,19-8+,20-9+
InChIKeyBWWUGYWTYAYXJO-PYGWAEJBSA-N
XLogP6.46
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 586428
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-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one
CID 591112
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
(2E,6E,10E,13R)-1-(2,5-dihydroxy-3-methylphenyl)-13-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 163188370
(2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol
CID 10836937
(2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 10093983
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
2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 74052006
1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one
CID 163115244
3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
CID 90355725

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol?
The IUPAC name of 2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol (CID 14033289) is 2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol?
The canonical SMILES for 2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol is C/C(=C\C(O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CC/C=C(\C)Cc1cc(C)co1.
What is the InChIKey of 2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol?
The InChIKey is BWWUGYWTYAYXJO-PYGWAEJBSA-N. The full InChI is InChI=1S/C27H36O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17,24,28-30H,6-7,10,12-13H2,1-5H3/b18-11+,19-8+,20-9+.
What are the key properties of 2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol?
2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol has a molecular weight of 424.58 g/mol, XLogP of 6.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol is sourced from PubChem (CID 14033289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).