2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol

C28H42O4 — CID 171662232

IUPAC2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
SMILESC/C=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/Cc1c(C)c(O)c(OC)c(OC)c1O
InChIInChI=1S/C28H42O4/c1-8-9-10-13-20(2)14-11-15-21(3)16-12-17-22(4)18-19-24-23(5)25(29)27(31-6)28(32-7)26(24)30/h8-9,14,16,18,29-30H,10-13,15,17,19H2,1-7H3/b9-8-,20-14+,21-16-,22-18+
InChIKeySNWKNJWLDCTHJM-JXLPQEDNSA-N
MW442.64 g/mol
LogP7.72
Rot. Bonds13

About 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol

2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol (PubChem CID 171662232) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
PubChem CID171662232
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
SMILESC/C=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/Cc1c(C)c(O)c(OC)c(OC)c1O
InChIInChI=1S/C28H42O4/c1-8-9-10-13-20(2)14-11-15-21(3)16-12-17-22(4)18-19-24-23(5)25(29)27(31-6)28(32-7)26(24)30/h8-9,14,16,18,29-30H,10-13,15,17,19H2,1-7H3/b9-8-,20-14+,21-16-,22-18+
InChIKeySNWKNJWLDCTHJM-JXLPQEDNSA-N
XLogP7.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.72
H-Bond Donors ≤ 52
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

2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,4-diol
CID 10992743
2-[(2Z,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 175646711
2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 164890062
2-[(2E,6E,10E,14E,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 66563646
2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 85358878
2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 154815659
2-[(2E,6Z,10E,14Z,18E,22E,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]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 163183422
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 172636036
5-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl)-3-methoxy-6-methylbenzene-1,2,4-triol
CID 25203764
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methyl-5,6-bis(trideuteriomethoxy)benzene-1,4-diol
CID 11828976
2-amino-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzene-1,4-diol
CID 134160348
2-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-2-enyl]benzene-1,4-diol
CID 58954650

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol (CID 171662232) is 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol is C/C=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/Cc1c(C)c(O)c(OC)c(OC)c1O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol?
The InChIKey is SNWKNJWLDCTHJM-JXLPQEDNSA-N. The full InChI is InChI=1S/C28H42O4/c1-8-9-10-13-20(2)14-11-15-21(3)16-12-17-22(4)18-19-24-23(5)25(29)27(31-6)28(32-7)26(24)30/h8-9,14,16,18,29-30H,10-13,15,17,19H2,1-7H3/b9-8-,20-14+,21-16-,22-18+.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol?
2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol has a molecular weight of 442.64 g/mol, XLogP of 7.72, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol is sourced from PubChem (CID 171662232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).