3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C21H29NO — CID 132558875

IUPAC3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC/N=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C21H29NO/c1-16(8-7-9-17(2)13-15-22-6)10-11-19-18(3)20(23)12-14-21(19,4)5/h7-11,13,15H,12,14H2,1-6H3/b9-7+,11-10+,16-8+,17-13+,22-15+
InChIKeyVIDWLGYJIADKFQ-RQXOOGMHSA-N
MW311.47 g/mol
LogP5.40
Rot. Bonds5

About 3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one

3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 132558875) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID132558875
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC/N=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C21H29NO/c1-16(8-7-9-17(2)13-15-22-6)10-11-19-18(3)20(23)12-14-21(19,4)5/h7-11,13,15H,12,14H2,1-6H3/b9-7+,11-10+,16-8+,17-13+,22-15+
InChIKeyVIDWLGYJIADKFQ-RQXOOGMHSA-N
XLogP5.40
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 132558875) is 3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one is C/N=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is VIDWLGYJIADKFQ-RQXOOGMHSA-N. The full InChI is InChI=1S/C21H29NO/c1-16(8-7-9-17(2)13-15-22-6)10-11-19-18(3)20(23)12-14-21(19,4)5/h7-11,13,15H,12,14H2,1-6H3/b9-7+,11-10+,16-8+,17-13+,22-15+.
What are the key properties of 3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 311.47 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 132558875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).