(E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene

C47H78 — CID 158228504

IUPAC(E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene
SMILESC/C=C(\C)CC.C/C=C/C.CCC(CC)(CC)CC.CCCc1ccc(C)cc1.CCc1cccc(C)c1.CCc1ccccc1C
InChIInChI=1S/C10H14.2C9H12.C9H20.C6H12.C4H8/c1-3-4-10-7-5-9(2)6-8-10;1-3-9-6-4-5-8(2)7-9;1-3-9-7-5-4-6-8(9)2;1-5-9(6-2,7-3)8-4;1-4-6(3)5-2;1-3-4-2/h5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;5-8H2,1-4H3;4H,5H2,1-3H3;3-4H,1-2H3/b;;;;6-4+;4-3+
InChIKeyGECBYQJBJDEJGM-HUBKABEHSA-N
MW643.14 g/mol
LogP15.62
Rot. Bonds9

About (E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene

(E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene (PubChem CID 158228504) has the molecular formula C47H78 and a molecular weight of 643.14 g/mol. Its IUPAC name is (E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene.

Molecular Properties

Compound Name(E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene
PubChem CID158228504
Molecular FormulaC47H78
Molecular Weight643.14 g/mol
Exact Mass642.61
IUPAC Name(E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene
SMILESC/C=C(\C)CC.C/C=C/C.CCC(CC)(CC)CC.CCCc1ccc(C)cc1.CCc1cccc(C)c1.CCc1ccccc1C
InChIInChI=1S/C10H14.2C9H12.C9H20.C6H12.C4H8/c1-3-4-10-7-5-9(2)6-8-10;1-3-9-6-4-5-8(2)7-9;1-3-9-7-5-4-6-8(9)2;1-5-9(6-2,7-3)8-4;1-4-6(3)5-2;1-3-4-2/h5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;5-8H2,1-4H3;4H,5H2,1-3H3;3-4H,1-2H3/b;;;;6-4+;4-3+
InChIKeyGECBYQJBJDEJGM-HUBKABEHSA-N
XLogP15.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one
CID 174915698
ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
CID 174313619
1-methyl-2-[2-(3-methylphenyl)ethyl]benzene
CID 13419836
2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine
CID 159713930
1-ethyl-2-methylbenzene;propane;toluene
CID 159725880
benzene;propylbenzene;toluene
CID 142060228
ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274
ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)
CID 143616422
1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one
CID 174915700
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene
CID 164905149
ethane;1-ethyl-3-methylbenzene;formaldehyde
CID 172563625

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene?
The IUPAC name of (E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene (CID 158228504) is (E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene.
What is the SMILES notation for (E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene?
The canonical SMILES for (E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene is C/C=C(\C)CC.C/C=C/C.CCC(CC)(CC)CC.CCCc1ccc(C)cc1.CCc1cccc(C)c1.CCc1ccccc1C.
What is the InChIKey of (E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene?
The InChIKey is GECBYQJBJDEJGM-HUBKABEHSA-N. The full InChI is InChI=1S/C10H14.2C9H12.C9H20.C6H12.C4H8/c1-3-4-10-7-5-9(2)6-8-10;1-3-9-6-4-5-8(2)7-9;1-3-9-7-5-4-6-8(9)2;1-5-9(6-2,7-3)8-4;1-4-6(3)5-2;1-3-4-2/h5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;5-8H2,1-4H3;4H,5H2,1-3H3;3-4H,1-2H3/b;;;;6-4+;4-3+.
What are the key properties of (E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene?
(E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene has a molecular weight of 643.14 g/mol, XLogP of 15.62, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;3,3-diethylpentane;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;(E)-3-methylpent-2-ene;1-methyl-4-propylbenzene is sourced from PubChem (CID 158228504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).