9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

C22H31N3O2 — CID 91491909

IUPAC9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCC(C=CC1=C(C)C(N2CN=CN2)CCC1(C)C)=CC=CC(C)=CC(=O)O
InChIInChI=1S/C22H31N3O2/c1-16(7-6-8-17(2)13-21(26)27)9-10-19-18(3)20(11-12-22(19,4)5)25-15-23-14-24-25/h6-10,13-14,20H,11-12,15H2,1-5H3,(H,23,24)(H,26,27)
InChIKeyVUFJIZRZXIAJPP-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.39
Rot. Bonds6

About 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 91491909) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID91491909
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCC(C=CC1=C(C)C(N2CN=CN2)CCC1(C)C)=CC=CC(C)=CC(=O)O
InChIInChI=1S/C22H31N3O2/c1-16(7-6-8-17(2)13-21(26)27)9-10-19-18(3)20(11-12-22(19,4)5)25-15-23-14-24-25/h6-10,13-14,20H,11-12,15H2,1-5H3,(H,23,24)(H,26,27)
InChIKeyVUFJIZRZXIAJPP-UHFFFAOYSA-N
XLogP4.39
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid with MolForge

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Related Compounds

(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid
CID 71749324
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3S)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065205
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3R)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065204
(2E,4E,6E,8E)-1-imidazol-1-yl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one
CID 11373414
(2Z,4E,6E,8E)-1-imidazol-1-yl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one
CID 11304601
ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide
CID 123992239
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
N-(2,6-difluorophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 75095987

Frequently Asked Questions

What is the IUPAC name of 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 91491909) is 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is CC(C=CC1=C(C)C(N2CN=CN2)CCC1(C)C)=CC=CC(C)=CC(=O)O.
What is the InChIKey of 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is VUFJIZRZXIAJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16(7-6-8-17(2)13-21(26)27)9-10-19-18(3)20(11-12-22(19,4)5)25-15-23-14-24-25/h6-10,13-14,20H,11-12,15H2,1-5H3,(H,23,24)(H,26,27).
What are the key properties of 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 369.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(1,3-dihydro-1,2,4-triazol-2-yl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 91491909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).