1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene

C23H28 — CID 145299580

IUPAC1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene
SMILESC=C/C(=C(C)/C=C\C)c1ccc(C)c(/C=C(C)/C=C\C=C/C)c1
InChIInChI=1S/C23H28/c1-7-10-11-13-18(4)16-22-17-21(15-14-19(22)5)23(9-3)20(6)12-8-2/h7-17H,3H2,1-2,4-6H3/b10-7-,12-8-,13-11-,18-16+,23-20-
InChIKeySWKJMYNEUOIWHT-PXMUCVTKSA-N
MW304.48 g/mol
LogP7.07
Rot. Bonds6

About 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene

1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene (PubChem CID 145299580) has the molecular formula C23H28 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene.

Molecular Properties

Compound Name1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene
PubChem CID145299580
Molecular FormulaC23H28
Molecular Weight304.48 g/mol
Exact Mass304.22
IUPAC Name1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene
SMILESC=C/C(=C(C)/C=C\C)c1ccc(C)c(/C=C(C)/C=C\C=C/C)c1
InChIInChI=1S/C23H28/c1-7-10-11-13-18(4)16-22-17-21(15-14-19(22)5)23(9-3)20(6)12-8-2/h7-17H,3H2,1-2,4-6H3/b10-7-,12-8-,13-11-,18-16+,23-20-
InChIKeySWKJMYNEUOIWHT-PXMUCVTKSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.48
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene with MolForge

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Related Compounds

1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]benzene
CID 143906024
3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol
CID 130349651
1-(2,7-dimethylnona-1,3,5,7-tetraenyl)-2-methylbenzene
CID 123138656
1-methyl-2-[(2Z,4E,6Z)-5-methylocta-2,4,6-trien-4-yl]benzene
CID 144820853
methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
CID 167262821
4-cyclohexa-1,3-dien-1-yl-1-methyl-2-[(1Z,3Z)-2-methylpenta-1,3-dienyl]benzene
CID 144984728
[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine
CID 145262211
4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine
CID 167054725
ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene
CID 143435257
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636
1-methyl-3-(2-methylhexa-2,4-dien-3-yl)benzene
CID 123992267
2-fluoro-1,4-dimethylbenzene;1-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-prop-1-en-2-ylbenzene
CID 143032890

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene?
The IUPAC name of 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene (CID 145299580) is 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene.
What is the SMILES notation for 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene?
The canonical SMILES for 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene is C=C/C(=C(C)/C=C\C)c1ccc(C)c(/C=C(C)/C=C\C=C/C)c1.
What is the InChIKey of 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene?
The InChIKey is SWKJMYNEUOIWHT-PXMUCVTKSA-N. The full InChI is InChI=1S/C23H28/c1-7-10-11-13-18(4)16-22-17-21(15-14-19(22)5)23(9-3)20(6)12-8-2/h7-17H,3H2,1-2,4-6H3/b10-7-,12-8-,13-11-,18-16+,23-20-.
What are the key properties of 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene?
1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene has a molecular weight of 304.48 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-4-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]benzene is sourced from PubChem (CID 145299580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).