bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene

C37H44 — CID 175235906

IUPACbis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
SMILESC=CC(=C)C.C=CC=C.C=CC=C.C=Cc1ccccc1.C=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/3C8H8.C5H8.2C4H6/c3*1-2-8-6-4-3-5-7-8;1-4-5(2)3;2*1-3-4-2/h3*2-7H,1H2;4H,1-2H2,3H3;2*3-4H,1-2H2
InChIKeyOUEFHFCXYCQFLL-UHFFFAOYSA-N
MW488.76 g/mol
LogP11.45
Rot. Bonds6

About bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene

bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene (PubChem CID 175235906) has the molecular formula C37H44 and a molecular weight of 488.76 g/mol. Its IUPAC name is bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene.

Molecular Properties

Compound Namebis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
PubChem CID175235906
Molecular FormulaC37H44
Molecular Weight488.76 g/mol
Exact Mass488.34
IUPAC Namebis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
SMILESC=CC(=C)C.C=CC=C.C=CC=C.C=Cc1ccccc1.C=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/3C8H8.C5H8.2C4H6/c3*1-2-8-6-4-3-5-7-8;1-4-5(2)3;2*1-3-4-2/h3*2-7H,1H2;4H,1-2H2,3H3;2*3-4H,1-2H2
InChIKeyOUEFHFCXYCQFLL-UHFFFAOYSA-N
XLogP11.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 511.45
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

2-methylbuta-1,3-diene;styrene;hydrate
CID 87249473
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CID 175188083
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CID 174829799
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CID 173015900
buta-1,3-diene;fluoromethane;styrene
CID 174915183
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

Frequently Asked Questions

What is the IUPAC name of bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene?
The IUPAC name of bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene (CID 175235906) is bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene.
What is the SMILES notation for bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene?
The canonical SMILES for bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene is C=CC(=C)C.C=CC=C.C=CC=C.C=Cc1ccccc1.C=Cc1ccccc1.C=Cc1ccccc1.
What is the InChIKey of bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene?
The InChIKey is OUEFHFCXYCQFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H8.C5H8.2C4H6/c3*1-2-8-6-4-3-5-7-8;1-4-5(2)3;2*1-3-4-2/h3*2-7H,1H2;4H,1-2H2,3H3;2*3-4H,1-2H2.
What are the key properties of bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene?
bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene has a molecular weight of 488.76 g/mol, XLogP of 11.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene is sourced from PubChem (CID 175235906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).