buta-1,3-diene;2-methylprop-1-ene;styrene

C24H30 — CID 159487182

IUPACbuta-1,3-diene;2-methylprop-1-ene;styrene
SMILESC=C(C)C.C=CC=C.C=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/2C8H8.C4H8.C4H6/c2*1-2-8-6-4-3-5-7-8;1-4(2)3;1-3-4-2/h2*2-7H,1H2;1H2,2-3H3;3-4H,1-2H2
InChIKeyLXSNHJWFNFPVBY-UHFFFAOYSA-N
MW318.50 g/mol
LogP7.60
Rot. Bonds3

About buta-1,3-diene;2-methylprop-1-ene;styrene

buta-1,3-diene;2-methylprop-1-ene;styrene (PubChem CID 159487182) has the molecular formula C24H30 and a molecular weight of 318.50 g/mol. Its IUPAC name is buta-1,3-diene;2-methylprop-1-ene;styrene.

Molecular Properties

Compound Namebuta-1,3-diene;2-methylprop-1-ene;styrene
PubChem CID159487182
Molecular FormulaC24H30
Molecular Weight318.50 g/mol
Exact Mass318.23
IUPAC Namebuta-1,3-diene;2-methylprop-1-ene;styrene
SMILESC=C(C)C.C=CC=C.C=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/2C8H8.C4H8.C4H6/c2*1-2-8-6-4-3-5-7-8;1-4(2)3;1-3-4-2/h2*2-7H,1H2;1H2,2-3H3;3-4H,1-2H2
InChIKeyLXSNHJWFNFPVBY-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 57.60
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'}

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Related Compounds

bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
buta-1,3-diene;fluoromethane;styrene
CID 174915183
2-methylbuta-1,3-diene;styrene;hydrate
CID 87249473
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
bis(prop-1-en-2-ylbenzene);styrene
CID 157311042
benzene;ethane;styrene
CID 21219610
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
hydroxylamine;styrene
CID 18314782
chloromethane;styrene
CID 122701035
ethenol;styrene
CID 66670047
styrene;tetrahydrofluoride
CID 68985344

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-methylprop-1-ene;styrene?
The IUPAC name of buta-1,3-diene;2-methylprop-1-ene;styrene (CID 159487182) is buta-1,3-diene;2-methylprop-1-ene;styrene.
What is the SMILES notation for buta-1,3-diene;2-methylprop-1-ene;styrene?
The canonical SMILES for buta-1,3-diene;2-methylprop-1-ene;styrene is C=C(C)C.C=CC=C.C=Cc1ccccc1.C=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;2-methylprop-1-ene;styrene?
The InChIKey is LXSNHJWFNFPVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8.C4H8.C4H6/c2*1-2-8-6-4-3-5-7-8;1-4(2)3;1-3-4-2/h2*2-7H,1H2;1H2,2-3H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-methylprop-1-ene;styrene?
buta-1,3-diene;2-methylprop-1-ene;styrene has a molecular weight of 318.50 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-methylprop-1-ene;styrene is sourced from PubChem (CID 159487182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).