(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile

C21H29N — CID 10709150

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile
SMILESCC1=C(/C=C/C(C)=C([13CH3])/C=C/[13C](C)=C/C#N)C(C)(C)CCC1
InChIInChI=1S/C21H29N/c1-16(13-15-22)9-10-17(2)18(3)11-12-20-19(4)8-7-14-21(20,5)6/h9-13H,7-8,14H2,1-6H3/b10-9+,12-11+,16-13+,18-17+/i2+1,16+1
InChIKeyPKDVGPMFUMVVHX-FRPUEDGGSA-N
MW297.45 g/mol
LogP6.43
Rot. Bonds4

About (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile

(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile (PubChem CID 10709150) has the molecular formula C21H29N and a molecular weight of 297.45 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile
PubChem CID10709150
Molecular FormulaC21H29N
Molecular Weight297.45 g/mol
Exact Mass297.24
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile
SMILESCC1=C(/C=C/C(C)=C([13CH3])/C=C/[13C](C)=C/C#N)C(C)(C)CCC1
InChIInChI=1S/C21H29N/c1-16(13-15-22)9-10-17(2)18(3)11-12-20-19(4)8-7-14-21(20,5)6/h9-13H,7-8,14H2,1-6H3/b10-9+,12-11+,16-13+,18-17+/i2+1,16+1
InChIKeyPKDVGPMFUMVVHX-FRPUEDGGSA-N
XLogP6.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.45
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile with MolForge

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Related Compounds

3,6,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 85168993
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
(2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile
CID 10541933
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile
CID 57369176
methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile
CID 162047474
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(2E,4Z,6E,8E)-6,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 122380251
(2E,4Z,6Z,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 175557867

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile (CID 10709150) is (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile is CC1=C(/C=C/C(C)=C([13CH3])/C=C/[13C](C)=C/C#N)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile?
The InChIKey is PKDVGPMFUMVVHX-FRPUEDGGSA-N. The full InChI is InChI=1S/C21H29N/c1-16(13-15-22)9-10-17(2)18(3)11-12-20-19(4)8-7-14-21(20,5)6/h9-13H,7-8,14H2,1-6H3/b10-9+,12-11+,16-13+,18-17+/i2+1,16+1.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile?
(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile has a molecular weight of 297.45 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile is sourced from PubChem (CID 10709150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).