1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene

C41H60 — CID 144605765

IUPAC1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene
SMILESC=CC.C=Cc1c(C)ccc(/C(C)=C(\CC)c2cc(C(C)(C)C)ccc2C)c1C.CC/C=C/C=C\C=C(/C)CCC
InChIInChI=1S/C26H34.C12H20.C3H6/c1-10-22-17(3)13-15-24(19(22)5)20(6)23(11-2)25-16-21(26(7,8)9)14-12-18(25)4;1-4-6-7-8-9-11-12(3)10-5-2;1-3-2/h10,12-16H,1,11H2,2-9H3;6-9,11H,4-5,10H2,1-3H3;3H,1H2,2H3/b23-20+;7-6+,9-8-,12-11+;
InChIKeyQRGXXGVCUZLXJX-RPAFKHQCSA-N
MW552.93 g/mol
LogP13.34
Rot. Bonds9

About 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene

1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene (PubChem CID 144605765) has the molecular formula C41H60 and a molecular weight of 552.93 g/mol. Its IUPAC name is 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene.

Molecular Properties

Compound Name1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene
PubChem CID144605765
Molecular FormulaC41H60
Molecular Weight552.93 g/mol
Exact Mass552.47
IUPAC Name1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene
SMILESC=CC.C=Cc1c(C)ccc(/C(C)=C(\CC)c2cc(C(C)(C)C)ccc2C)c1C.CC/C=C/C=C\C=C(/C)CCC
InChIInChI=1S/C26H34.C12H20.C3H6/c1-10-22-17(3)13-15-24(19(22)5)20(6)23(11-2)25-16-21(26(7,8)9)14-12-18(25)4;1-4-6-7-8-9-11-12(3)10-5-2;1-3-2/h10,12-16H,1,11H2,2-9H3;6-9,11H,4-5,10H2,1-3H3;3H,1H2,2H3/b23-20+;7-6+,9-8-,12-11+;
InChIKeyQRGXXGVCUZLXJX-RPAFKHQCSA-N
XLogP13.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 513.34
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene with MolForge

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Related Compounds

1,2,4-Trimethylbenzene
CID 7247
2-Methylnaphthalene
CID 7055
2,6-Dimethylnaphthalene
CID 11387
4-tert-Butyltoluene
CID 7390
1,6-Dimethylnaphthalene
CID 11328
4-Methylbiphenyl
CID 12566
1,4-Dimethylnaphthalene
CID 11304
2,6-Diisopropylnaphthalene
CID 32241
1,2-Dimethylnaphthalene
CID 11317
1,2,3,4-Tetramethylbenzene
CID 10263
1,2,3,5-Tetramethylbenzene
CID 10695
1,7-Dimethylnaphthalene
CID 11326

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene?
The IUPAC name of 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene (CID 144605765) is 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene.
What is the SMILES notation for 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene?
The canonical SMILES for 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene is C=CC.C=Cc1c(C)ccc(/C(C)=C(\CC)c2cc(C(C)(C)C)ccc2C)c1C.CC/C=C/C=C\C=C(/C)CCC.
What is the InChIKey of 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene?
The InChIKey is QRGXXGVCUZLXJX-RPAFKHQCSA-N. The full InChI is InChI=1S/C26H34.C12H20.C3H6/c1-10-22-17(3)13-15-24(19(22)5)20(6)23(11-2)25-16-21(26(7,8)9)14-12-18(25)4;1-4-6-7-8-9-11-12(3)10-5-2;1-3-2/h10,12-16H,1,11H2,2-9H3;6-9,11H,4-5,10H2,1-3H3;3H,1H2,2H3/b23-20+;7-6+,9-8-,12-11+;.
What are the key properties of 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene?
1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene has a molecular weight of 552.93 g/mol, XLogP of 13.34, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(5-tert-butyl-2-methylphenyl)pent-2-en-2-yl]-3-ethenyl-2,4-dimethylbenzene;(3E,5Z,7E)-8-methylundeca-3,5,7-triene;prop-1-ene is sourced from PubChem (CID 144605765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).