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

C20H27N3O — CID 137296123

IUPAC2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol
SMILESCC(/C=C/C1=C(O)CCCC1(C)C)=C\C=C\C(C)=C\c1ncn[nH]1
InChIInChI=1S/C20H27N3O/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/h5,7-8,10-11,13-14,24H,6,9,12H2,1-4H3,(H,21,22,23)/b8-5+,11-10+,15-7+,16-13+
InChIKeyTWIBJJOVKVZRKK-FCKHSPHMSA-N
MW325.46 g/mol
LogP5.29
Rot. Bonds5

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

2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol (PubChem CID 137296123) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol
PubChem CID137296123
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol
SMILESCC(/C=C/C1=C(O)CCCC1(C)C)=C\C=C\C(C)=C\c1ncn[nH]1
InChIInChI=1S/C20H27N3O/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/h5,7-8,10-11,13-14,24H,6,9,12H2,1-4H3,(H,21,22,23)/b8-5+,11-10+,15-7+,16-13+
InChIKeyTWIBJJOVKVZRKK-FCKHSPHMSA-N
XLogP5.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol?
The IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol (CID 137296123) is 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol?
The canonical SMILES for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol is CC(/C=C/C1=C(O)CCCC1(C)C)=C\C=C\C(C)=C\c1ncn[nH]1.
What is the InChIKey of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol?
The InChIKey is TWIBJJOVKVZRKK-FCKHSPHMSA-N. The full InChI is InChI=1S/C20H27N3O/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/h5,7-8,10-11,13-14,24H,6,9,12H2,1-4H3,(H,21,22,23)/b8-5+,11-10+,15-7+,16-13+.
What are the key properties of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol?
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol has a molecular weight of 325.46 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-ol is sourced from PubChem (CID 137296123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).