2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid

C26H41NO2 — CID 164913356

IUPAC2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CC(C)C)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C26H41NO2/c1-19(2)18-24(25(28)29)27-17-15-21(4)11-8-10-20(3)13-14-23-22(5)12-9-16-26(23,6)7/h8,10-11,13-15,19,24,27H,9,12,16-18H2,1-7H3,(H,28,29)/b11-8+,14-13+,20-10+,21-15+
InChIKeyGMPUOQPEJGUABE-LSGZNLPKSA-N
MW399.62 g/mol
LogP6.61
Rot. Bonds10

About 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid

2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid (PubChem CID 164913356) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid
PubChem CID164913356
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CC(C)C)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C26H41NO2/c1-19(2)18-24(25(28)29)27-17-15-21(4)11-8-10-20(3)13-14-23-22(5)12-9-16-26(23,6)7/h8,10-11,13-15,19,24,27H,9,12,16-18H2,1-7H3,(H,28,29)/b11-8+,14-13+,20-10+,21-15+
InChIKeyGMPUOQPEJGUABE-LSGZNLPKSA-N
XLogP6.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid
CID 6505333
2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide
CID 129051313
3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 25029156
2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
CID 54106493
4-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 54518127
(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid
CID 15015799
1-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-2,4,6,8,10-pentaen-2-ol
CID 87281205
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]-3-methylbutanoic acid
CID 164913381
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 173290118
(5E,7E,9E,11E)-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraen-2-one
CID 11232654
1-[[(3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-yl]amino]propan-2-one
CID 163532942

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid (CID 164913356) is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CC(C)C)C(=O)O)C(C)(C)CCC1.
What is the InChIKey of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid?
The InChIKey is GMPUOQPEJGUABE-LSGZNLPKSA-N. The full InChI is InChI=1S/C26H41NO2/c1-19(2)18-24(25(28)29)27-17-15-21(4)11-8-10-20(3)13-14-23-22(5)12-9-16-26(23,6)7/h8,10-11,13-15,19,24,27H,9,12,16-18H2,1-7H3,(H,28,29)/b11-8+,14-13+,20-10+,21-15+.
What are the key properties of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid?
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid has a molecular weight of 399.62 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 164913356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).