1-[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-yl]propan-1-one

C23H31N3O — CID 134310663

IUPAC1-[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-yl]propan-1-one
SMILESCCC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1
InChIInChI=1S/C23H31N3O/c1-6-21(27)19-11-8-14-23(4,5)20(19)13-12-17(2)9-7-10-18(3)15-22-24-16-25-26-22/h7,9-10,12-13,15-16H,6,8,11,14H2,1-5H3,(H,24,25,26)/b10-7+,13-12+,17-9+,18-15+
InChIKeyXGXWKHRNVZQOEG-XNJDZTGNSA-N
MW365.52 g/mol
LogP5.75
Rot. Bonds7

About 1-[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-yl]propan-1-one

1-[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-yl]propan-1-one (PubChem CID 134310663) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[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-yl]propan-1-one.

Molecular Properties

Compound Name1-[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-yl]propan-1-one
PubChem CID134310663
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name1-[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-yl]propan-1-one
SMILESCCC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1
InChIInChI=1S/C23H31N3O/c1-6-21(27)19-11-8-14-23(4,5)20(19)13-12-17(2)9-7-10-18(3)15-22-24-16-25-26-22/h7,9-10,12-13,15-16H,6,8,11,14H2,1-5H3,(H,24,25,26)/b10-7+,13-12+,17-9+,18-15+
InChIKeyXGXWKHRNVZQOEG-XNJDZTGNSA-N
XLogP5.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[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-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-yl]propan-1-one?
The IUPAC name of 1-[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-yl]propan-1-one (CID 134310663) is 1-[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-yl]propan-1-one.
What is the SMILES notation for 1-[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-yl]propan-1-one?
The canonical SMILES for 1-[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-yl]propan-1-one is CCC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1.
What is the InChIKey of 1-[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-yl]propan-1-one?
The InChIKey is XGXWKHRNVZQOEG-XNJDZTGNSA-N. The full InChI is InChI=1S/C23H31N3O/c1-6-21(27)19-11-8-14-23(4,5)20(19)13-12-17(2)9-7-10-18(3)15-22-24-16-25-26-22/h7,9-10,12-13,15-16H,6,8,11,14H2,1-5H3,(H,24,25,26)/b10-7+,13-12+,17-9+,18-15+.
What are the key properties of 1-[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-yl]propan-1-one?
1-[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-yl]propan-1-one has a molecular weight of 365.52 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-yl]propan-1-one is sourced from PubChem (CID 134310663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).