3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol

C23H34O2 — CID 90355725

IUPAC3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(C)c(C)c(O)c1O
InChIInChI=1S/C23H34O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-19(5)20(6)22(24)23(21)25/h9,11,13,15,24-25H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyIGJZGEXGEUBWJU-OUBUNXTGSA-N
MW342.52 g/mol
LogP6.68
Rot. Bonds8

About 3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol

3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol (PubChem CID 90355725) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
PubChem CID90355725
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(C)c(C)c(O)c1O
InChIInChI=1S/C23H34O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-19(5)20(6)22(24)23(21)25/h9,11,13,15,24-25H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyIGJZGEXGEUBWJU-OUBUNXTGSA-N
XLogP6.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
2-(5-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 72726465
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
[5-[(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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate
CID 88932307
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
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264
1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 162848992
3-[(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]-4,5-dihydroxybenzoic acid
CID 25010746
2-[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-diol
CID 56928124
(2E,5E,9E)-2-[2-(2,5-dihydroxy-3-methylphenyl)ethylidene]-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 69417049

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol?
The IUPAC name of 3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol (CID 90355725) is 3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(C)c(C)c(O)c1O.
What is the InChIKey of 3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol?
The InChIKey is IGJZGEXGEUBWJU-OUBUNXTGSA-N. The full InChI is InChI=1S/C23H34O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-19(5)20(6)22(24)23(21)25/h9,11,13,15,24-25H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+.
What are the key properties of 3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol?
3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol has a molecular weight of 342.52 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol is sourced from PubChem (CID 90355725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).