(2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile

C19H24IN — CID 11326830

IUPAC(2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile
SMILESCC1=CCCC(C)(C)C1/C=C/C(I)=C\C=C\C(C)=C\C#N
InChIInChI=1S/C19H24IN/c1-15(12-14-21)7-5-9-17(20)10-11-18-16(2)8-6-13-19(18,3)4/h5,7-12,18H,6,13H2,1-4H3/b7-5+,11-10+,15-12+,17-9+
InChIKeyPMMXLUVNWKXBRI-XVYSPDODSA-N
MW393.31 g/mol
LogP6.27
Rot. Bonds4

About (2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile

(2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile (PubChem CID 11326830) has the molecular formula C19H24IN and a molecular weight of 393.31 g/mol. Its IUPAC name is (2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile.

Molecular Properties

Compound Name(2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile
PubChem CID11326830
Molecular FormulaC19H24IN
Molecular Weight393.31 g/mol
Exact Mass393.10
IUPAC Name(2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile
SMILESCC1=CCCC(C)(C)C1/C=C/C(I)=C\C=C\C(C)=C\C#N
InChIInChI=1S/C19H24IN/c1-15(12-14-21)7-5-9-17(20)10-11-18-16(2)8-6-13-19(18,3)4/h5,7-12,18H,6,13H2,1-4H3/b7-5+,11-10+,15-12+,17-9+
InChIKeyPMMXLUVNWKXBRI-XVYSPDODSA-N
XLogP6.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743365
6-(4-methoxy-3-methylbuta-1,3-dienyl)-1,5,5-trimethylcyclohexene
CID 141385053
4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-one
CID 150401094
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 123158227
1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743367
(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile
CID 89007409
2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-1,3-diene
CID 163057366
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
CID 5281230
(6R)-6-[(3E,7E,9E,11E,13Z,15Z,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
CID 6324892
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 169423541
(3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane
CID 163037210
(2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid
CID 100994580

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile?
The IUPAC name of (2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile (CID 11326830) is (2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile.
What is the SMILES notation for (2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile?
The canonical SMILES for (2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile is CC1=CCCC(C)(C)C1/C=C/C(I)=C\C=C\C(C)=C\C#N.
What is the InChIKey of (2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile?
The InChIKey is PMMXLUVNWKXBRI-XVYSPDODSA-N. The full InChI is InChI=1S/C19H24IN/c1-15(12-14-21)7-5-9-17(20)10-11-18-16(2)8-6-13-19(18,3)4/h5,7-12,18H,6,13H2,1-4H3/b7-5+,11-10+,15-12+,17-9+.
What are the key properties of (2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile?
(2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile has a molecular weight of 393.31 g/mol, XLogP of 6.27, 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)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile is sourced from PubChem (CID 11326830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).