methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C24H32N2O2 — CID 72821183

IUPACmethyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)C(n2ccnc2)CCC1(C)C
InChIInChI=1S/C24H32N2O2/c1-18(8-7-9-19(2)16-23(27)28-6)10-11-21-20(3)22(12-13-24(21,4)5)26-15-14-25-17-26/h7-11,14-17,22H,12-13H2,1-6H3
InChIKeyLEOKNFOQHCUMCU-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.74
Rot. Bonds6

About methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 72821183) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID72821183
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Namemethyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)C(n2ccnc2)CCC1(C)C
InChIInChI=1S/C24H32N2O2/c1-18(8-7-9-19(2)16-23(27)28-6)10-11-21-20(3)22(12-13-24(21,4)5)26-15-14-25-17-26/h7-11,14-17,22H,12-13H2,1-6H3
InChIKeyLEOKNFOQHCUMCU-UHFFFAOYSA-N
XLogP5.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate with MolForge

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Related Compounds

4-((+/-)-(1H-imidazol-1-yl)-(E)-retinoic acid
CID 9951075
4-((+/-)-(1H-imidazol-1-yl)-(E)-methylretinoate
CID 10786043
4-((+/-)-(1H-imidazol-1-yl)-(13Z)-retinoic acid
CID 11349121
(R,2E,4E,6E,8E)-methyl 9-(3-(1H-imidazol-1-yl)-2,6,6-trimethylcyclohex-1-enyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 44421467
CID 54087045
CID 54087045
methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 11372428
1-[(4E,6E)-7-ethoxycarbonyl-1,1-dimethyl-4,6-heptadienyl]imidazole
CID 12870477
2-imidazol-1-ylethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 20159255
(E)-1-(7-methoxycarbonyl-5,5-dimethyl-6-heptenyl)imidazole
CID 20521646
(2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 45138880
Ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate
CID 54042316
Methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate
CID 54374083

Frequently Asked Questions

What is the IUPAC name of methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 72821183) is methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is COC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)C(n2ccnc2)CCC1(C)C.
What is the InChIKey of methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is LEOKNFOQHCUMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-18(8-7-9-19(2)16-23(27)28-6)10-11-21-20(3)22(12-13-24(21,4)5)26-15-14-25-17-26/h7-11,14-17,22H,12-13H2,1-6H3.
What are the key properties of methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 380.53 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 72821183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).