2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene

C18H22 — CID 174829799

IUPAC2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene
SMILESC=C=CC=C.C=CC(=C)C.C=Cc1ccccc1
InChIInChI=1S/C8H8.C5H8.C5H6/c1-2-8-6-4-3-5-7-8;1-4-5(2)3;1-3-5-4-2/h2-7H,1H2;4H,1-2H2,3H3;3,5H,1-2H2
InChIKeyVBTZZZYHSIULTF-UHFFFAOYSA-N
MW238.37 g/mol
LogP5.59
Rot. Bonds3

About 2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene

2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene (PubChem CID 174829799) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene
PubChem CID174829799
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Name2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene
SMILESC=C=CC=C.C=CC(=C)C.C=Cc1ccccc1
InChIInChI=1S/C8H8.C5H8.C5H6/c1-2-8-6-4-3-5-7-8;1-4-5(2)3;1-3-5-4-2/h2-7H,1H2;4H,1-2H2,3H3;3,5H,1-2H2
InChIKeyVBTZZZYHSIULTF-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.37
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
2-methylbuta-1,3-diene;styrene;hydrate
CID 87249473
butane;2-methylbuta-1,3-diene;styrene
CID 161435264
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182
2-methylbuta-1,3-diene;oxirane;styrene
CID 175188083
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
bis(prop-1-en-2-ylbenzene);styrene
CID 157311042
benzene;ethane;styrene
CID 21219610
2-chlorobuta-1,3-diene;styrene
CID 146314687
bis(2-methylbuta-1,3-dienylbenzene);styrene
CID 173409204
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
buta-1,3-diene;fluoromethane;styrene
CID 174915183

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene?
The IUPAC name of 2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene (CID 174829799) is 2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene.
What is the SMILES notation for 2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene?
The canonical SMILES for 2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene is C=C=CC=C.C=CC(=C)C.C=Cc1ccccc1.
What is the InChIKey of 2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene?
The InChIKey is VBTZZZYHSIULTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C5H8.C5H6/c1-2-8-6-4-3-5-7-8;1-4-5(2)3;1-3-5-4-2/h2-7H,1H2;4H,1-2H2,3H3;3,5H,1-2H2.
What are the key properties of 2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene?
2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene has a molecular weight of 238.37 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;penta-1,2,4-triene;styrene is sourced from PubChem (CID 174829799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).