(2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

C23H30N2O — CID 19840055

IUPAC(2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)c2ncc[nH]2)C(C)(C)CCC1
InChIInChI=1S/C23H30N2O/c1-17(11-12-20-19(3)10-7-13-23(20,4)5)8-6-9-18(2)16-21(26)22-24-14-15-25-22/h6,8-9,11-12,14-16H,7,10,13H2,1-5H3,(H,24,25)/b9-6+,12-11+,17-8+,18-16+
InChIKeyURYGMCILGWSRKP-LYKFAKFTSA-N
MW350.51 g/mol
LogP6.12
Rot. Bonds6

About (2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

(2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 19840055) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

Compound Name(2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID19840055
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)c2ncc[nH]2)C(C)(C)CCC1
InChIInChI=1S/C23H30N2O/c1-17(11-12-20-19(3)10-7-13-23(20,4)5)8-6-9-18(2)16-21(26)22-24-14-15-25-22/h6,8-9,11-12,14-16H,7,10,13H2,1-5H3,(H,24,25)/b9-6+,12-11+,17-8+,18-16+
InChIKeyURYGMCILGWSRKP-LYKFAKFTSA-N
XLogP6.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The IUPAC name of (2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 19840055) is (2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.
What is the SMILES notation for (2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The canonical SMILES for (2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)c2ncc[nH]2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is URYGMCILGWSRKP-LYKFAKFTSA-N. The full InChI is InChI=1S/C23H30N2O/c1-17(11-12-20-19(3)10-7-13-23(20,4)5)8-6-9-18(2)16-21(26)22-24-14-15-25-22/h6,8-9,11-12,14-16H,7,10,13H2,1-5H3,(H,24,25)/b9-6+,12-11+,17-8+,18-16+.
What are the key properties of (2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
(2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 350.51 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-1-(1H-imidazol-2-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 19840055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).