1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene

C24H29F3 — CID 130284566

IUPAC1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene
SMILESC=C/C=C(\C=C(\C)CCCc1ccc(/C(=C\C)CC=C)c(C)c1)C(F)(F)F
InChIInChI=1S/C24H29F3/c1-6-10-21(8-3)23-15-14-20(17-19(23)5)13-9-12-18(4)16-22(11-7-2)24(25,26)27/h6-8,11,14-17H,1-2,9-10,12-13H2,3-5H3/b18-16-,21-8-,22-11+
InChIKeyCCOTWOOSEKQSAE-FQADXQJBSA-N
MW374.49 g/mol
LogP7.92
Rot. Bonds9

About 1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene

1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene (PubChem CID 130284566) has the molecular formula C24H29F3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene.

Molecular Properties

Compound Name1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene
PubChem CID130284566
Molecular FormulaC24H29F3
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene
SMILESC=C/C=C(\C=C(\C)CCCc1ccc(/C(=C\C)CC=C)c(C)c1)C(F)(F)F
InChIInChI=1S/C24H29F3/c1-6-10-21(8-3)23-15-14-20(17-19(23)5)13-9-12-18(4)16-22(11-7-2)24(25,26)27/h6-8,11,14-17H,1-2,9-10,12-13H2,3-5H3/b18-16-,21-8-,22-11+
InChIKeyCCOTWOOSEKQSAE-FQADXQJBSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane
CID 143621115
methyl 2-methyl-4-(4-oxopentyl)benzoate
CID 11128237
ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene
CID 142360129
[3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol
CID 172586709
(Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal
CID 130284145
ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene
CID 144631445
(2E)-2-(2-methyl-5-propylphenyl)penta-2,4-dien-1-ol
CID 89354986
1-[(E)-but-2-en-2-yl]-5-[3-(3-fluorophenyl)propyl]-2-methyl-4-prop-1-en-2-ylbenzene
CID 143621628
1,2-dimethyl-4-(4-methylidenedodecyl)benzene
CID 123685669
1-ethenyl-2-methyl-4-(3,4,4-trifluorobut-3-enyl)benzene
CID 19994174
2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
CID 168947702
1-[5-(3,4-dimethylphenyl)pent-1-en-2-yl]-4-hept-1-en-2-yl-2-methylbenzene
CID 91498311

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene?
The IUPAC name of 1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene (CID 130284566) is 1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene.
What is the SMILES notation for 1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene?
The canonical SMILES for 1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene is C=C/C=C(\C=C(\C)CCCc1ccc(/C(=C\C)CC=C)c(C)c1)C(F)(F)F.
What is the InChIKey of 1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene?
The InChIKey is CCOTWOOSEKQSAE-FQADXQJBSA-N. The full InChI is InChI=1S/C24H29F3/c1-6-10-21(8-3)23-15-14-20(17-19(23)5)13-9-12-18(4)16-22(11-7-2)24(25,26)27/h6-8,11,14-17H,1-2,9-10,12-13H2,3-5H3/b18-16-,21-8-,22-11+.
What are the key properties of 1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene?
1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene has a molecular weight of 374.49 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene is sourced from PubChem (CID 130284566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).