1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene

C30H52 — CID 143393762

IUPAC1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene
SMILESC/C=C(\C)c1ccc(C)cc1.C=C(C)C.C=C/C(C(=C)C)=C(\C)C(C)C.CC.CC
InChIInChI=1S/C11H14.C11H18.C4H8.2C2H6/c1-4-10(3)11-7-5-9(2)6-8-11;1-7-11(9(4)5)10(6)8(2)3;1-4(2)3;2*1-2/h4-8H,1-3H3;7-8H,1,4H2,2-3,5-6H3;1H2,2-3H3;2*1-2H3/b10-4+;11-10-;;;
InChIKeyPLBWUTPSIVIWHQ-HSUZYUIHSA-N
MW412.75 g/mol
LogP10.77
Rot. Bonds4

About 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene

1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene (PubChem CID 143393762) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene
PubChem CID143393762
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene
SMILESC/C=C(\C)c1ccc(C)cc1.C=C(C)C.C=C/C(C(=C)C)=C(\C)C(C)C.CC.CC
InChIInChI=1S/C11H14.C11H18.C4H8.2C2H6/c1-4-10(3)11-7-5-9(2)6-8-11;1-7-11(9(4)5)10(6)8(2)3;1-4(2)3;2*1-2/h4-8H,1-3H3;7-8H,1,4H2,2-3,5-6H3;1H2,2-3H3;2*1-2H3/b10-4+;11-10-;;;
InChIKeyPLBWUTPSIVIWHQ-HSUZYUIHSA-N
XLogP10.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 510.77
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'}

Analyze 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene with MolForge

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Related Compounds

1-[(Z)-but-2-en-2-yl]-4-methylbenzene
CID 58843251
1-but-2-en-2-yl-4-methylbenzene
CID 12583115
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
[(E)-but-2-en-2-yl]benzene;methane;2-methylprop-1-ene
CID 155717398
ethane;[(2E,4E)-5-ethenyl-6-methylidene-4-prop-1-en-2-ylocta-2,4,7-trien-2-yl]benzene
CID 155701822
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739
1,4-bis[1-(4-methylphenyl)ethenyl]benzene;ethane
CID 123373957
1-methyl-4-[(2E,5E)-6-(4-methylphenyl)hepta-2,5-dien-2-yl]benzene
CID 169013280
cyclobutane;ethane;1-methyl-4-prop-1-en-2-ylbenzene
CID 177043562
1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 159294849
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane
CID 145212384

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene (CID 143393762) is 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene is C/C=C(\C)c1ccc(C)cc1.C=C(C)C.C=C/C(C(=C)C)=C(\C)C(C)C.CC.CC.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene?
The InChIKey is PLBWUTPSIVIWHQ-HSUZYUIHSA-N. The full InChI is InChI=1S/C11H14.C11H18.C4H8.2C2H6/c1-4-10(3)11-7-5-9(2)6-8-11;1-7-11(9(4)5)10(6)8(2)3;1-4(2)3;2*1-2/h4-8H,1-3H3;7-8H,1,4H2,2-3,5-6H3;1H2,2-3H3;2*1-2H3/b10-4+;11-10-;;;.
What are the key properties of 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene?
1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene has a molecular weight of 412.75 g/mol, XLogP of 10.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-4-methylbenzene;ethane;(3Z)-3-ethenyl-2,4,5-trimethylhexa-1,3-diene;2-methylprop-1-ene is sourced from PubChem (CID 143393762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).