2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol

C26H38O2 — CID 10110469

IUPAC2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/Cc2cc(O)ccc2O)C(C)(C)CCC1
InChIInChI=1S/C26H38O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9,11,14,16,18,27-28H,6-8,10,12-13,15,17H2,1-5H3/b19-11+,20-9+
InChIKeyKUTRNQZRJBENDY-ZQYJZOSASA-N
MW382.59 g/mol
LogP7.62
Rot. Bonds8

About 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol

2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol (PubChem CID 10110469) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol
PubChem CID10110469
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/Cc2cc(O)ccc2O)C(C)(C)CCC1
InChIInChI=1S/C26H38O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9,11,14,16,18,27-28H,6-8,10,12-13,15,17H2,1-5H3/b19-11+,20-9+
InChIKeyKUTRNQZRJBENDY-ZQYJZOSASA-N
XLogP7.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-tert-Pentylphenol
CID 6643
Thymol
CID 6989
Bisphenol A
CID 6623
Butylated Hydroxyanisole
CID 8456
Tert-Butylhydroquinone
CID 16043
Dienestrol
CID 667476
Magnolol
CID 72300
2,5-Dimethylphenol
CID 7267
2,4-Di-tert-butylphenol
CID 7311
4-Tert-octylphenol
CID 8814
Carvacrol
CID 10364
2-Ethylphenol
CID 6997

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol?
The IUPAC name of 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol (CID 10110469) is 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol?
The canonical SMILES for 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol is CC1=C(CC/C(C)=C/CC/C(C)=C/Cc2cc(O)ccc2O)C(C)(C)CCC1.
What is the InChIKey of 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol?
The InChIKey is KUTRNQZRJBENDY-ZQYJZOSASA-N. The full InChI is InChI=1S/C26H38O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9,11,14,16,18,27-28H,6-8,10,12-13,15,17H2,1-5H3/b19-11+,20-9+.
What are the key properties of 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol?
2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol has a molecular weight of 382.59 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol is sourced from PubChem (CID 10110469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).