2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol

C20H29N3O — CID 134315170

IUPAC2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol
SMILESCC(/C=C/C=C(\C)CCC1=C(O)CCCC1(C)C)=C\c1ncn[nH]1
InChIInChI=1S/C20H29N3O/c1-15(7-5-8-16(2)13-19-21-14-22-23-19)10-11-17-18(24)9-6-12-20(17,3)4/h5,7-8,13-14,24H,6,9-12H2,1-4H3,(H,21,22,23)/b8-5+,15-7+,16-13+
InChIKeyQMMSINCVURWGMR-BSZRUGNGSA-N
MW327.47 g/mol
LogP5.51
Rot. Bonds6

About 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol

2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol (PubChem CID 134315170) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol.

Molecular Properties

Compound Name2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol
PubChem CID134315170
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol
SMILESCC(/C=C/C=C(\C)CCC1=C(O)CCCC1(C)C)=C\c1ncn[nH]1
InChIInChI=1S/C20H29N3O/c1-15(7-5-8-16(2)13-19-21-14-22-23-19)10-11-17-18(24)9-6-12-20(17,3)4/h5,7-8,13-14,24H,6,9-12H2,1-4H3,(H,21,22,23)/b8-5+,15-7+,16-13+
InChIKeyQMMSINCVURWGMR-BSZRUGNGSA-N
XLogP5.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol?
The IUPAC name of 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol (CID 134315170) is 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol.
What is the SMILES notation for 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol?
The canonical SMILES for 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol is CC(/C=C/C=C(\C)CCC1=C(O)CCCC1(C)C)=C\c1ncn[nH]1.
What is the InChIKey of 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol?
The InChIKey is QMMSINCVURWGMR-BSZRUGNGSA-N. The full InChI is InChI=1S/C20H29N3O/c1-15(7-5-8-16(2)13-19-21-14-22-23-19)10-11-17-18(24)9-6-12-20(17,3)4/h5,7-8,13-14,24H,6,9-12H2,1-4H3,(H,21,22,23)/b8-5+,15-7+,16-13+.
What are the key properties of 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol?
2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol has a molecular weight of 327.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-3,5,7-trienyl]-3,3-dimethylcyclohexen-1-ol is sourced from PubChem (CID 134315170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).