2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene

C32H54 — CID 142019907

IUPAC2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene
SMILESC=C(C)CC.C=C(CC)c1cc(C)ccc1C.CC.CC(C)C.Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H16.C9H12.C5H10.C4H10.C2H6/c1-5-10(3)12-8-9(2)6-7-11(12)4;1-7-4-5-8(2)9(3)6-7;1-4-5(2)3;1-4(2)3;1-2/h6-8H,3,5H2,1-2,4H3;4-6H,1-3H3;2,4H2,1,3H3;4H,1-3H3;1-2H3
InChIKeyYBDZJKNFCJHLPY-UHFFFAOYSA-N
MW438.78 g/mol
LogP11.00
Rot. Bonds3

About 2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene

2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene (PubChem CID 142019907) has the molecular formula C32H54 and a molecular weight of 438.78 g/mol. Its IUPAC name is 2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene
PubChem CID142019907
Molecular FormulaC32H54
Molecular Weight438.78 g/mol
Exact Mass438.42
IUPAC Name2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene
SMILESC=C(C)CC.C=C(CC)c1cc(C)ccc1C.CC.CC(C)C.Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H16.C9H12.C5H10.C4H10.C2H6/c1-5-10(3)12-8-9(2)6-7-11(12)4;1-7-4-5-8(2)9(3)6-7;1-4-5(2)3;1-4(2)3;1-2/h6-8H,3,5H2,1-2,4H3;4-6H,1-3H3;2,4H2,1,3H3;4H,1-3H3;1-2H3
InChIKeyYBDZJKNFCJHLPY-UHFFFAOYSA-N
XLogP11.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 511.00
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

ethene;2-methylpropane;1,2,4,5-tetramethylbenzene;1,2,4-trimethylbenzene
CID 144914268
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2-but-1-en-2-yl-4-methylphenol
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ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 144816879
butane;ethane;1,2,4-trimethylbenzene
CID 143613706
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CID 171512007
2-but-1-en-2-yl-5-methylbenzoic acid
CID 124704761
ethane;ethene;methane;1,2,4-trimethylbenzene
CID 144526220
1-methyl-4-prop-1-en-2-ylbenzene;1,2,4-trimethylbenzene
CID 143923034
1,2,4-trimethylbenzene
CID 7247
3-hydroxybutan-2-one;1,2,4-trimethylbenzene
CID 153375411
ethane;fluoromethane;1,2,4-trimethylbenzene
CID 143343895

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene?
The IUPAC name of 2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene (CID 142019907) is 2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene.
What is the SMILES notation for 2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene?
The canonical SMILES for 2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene is C=C(C)CC.C=C(CC)c1cc(C)ccc1C.CC.CC(C)C.Cc1ccc(C)c(C)c1.
What is the InChIKey of 2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene?
The InChIKey is YBDZJKNFCJHLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C9H12.C5H10.C4H10.C2H6/c1-5-10(3)12-8-9(2)6-7-11(12)4;1-7-4-5-8(2)9(3)6-7;1-4-5(2)3;1-4(2)3;1-2/h6-8H,3,5H2,1-2,4H3;4-6H,1-3H3;2,4H2,1,3H3;4H,1-3H3;1-2H3.
What are the key properties of 2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene?
2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene has a molecular weight of 438.78 g/mol, XLogP of 11.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-yl-1,4-dimethylbenzene;ethane;2-methylbut-1-ene;2-methylpropane;1,2,4-trimethylbenzene is sourced from PubChem (CID 142019907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).