2-methylbuta-1,3-diene;oxirane;styrene

C15H20O — CID 175188083

IUPAC2-methylbuta-1,3-diene;oxirane;styrene
SMILESC1CO1.C=CC(=C)C.C=Cc1ccccc1
InChIInChI=1S/C8H8.C5H8.C2H4O/c1-2-8-6-4-3-5-7-8;1-4-5(2)3;1-2-3-1/h2-7H,1H2;4H,1-2H2,3H3;1-2H2
InChIKeyCSKJERPYXOMEBO-UHFFFAOYSA-N
MW216.32 g/mol
LogP4.09
Rot. Bonds2

About 2-methylbuta-1,3-diene;oxirane;styrene

2-methylbuta-1,3-diene;oxirane;styrene (PubChem CID 175188083) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;oxirane;styrene.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;oxirane;styrene
PubChem CID175188083
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name2-methylbuta-1,3-diene;oxirane;styrene
SMILESC1CO1.C=CC(=C)C.C=Cc1ccccc1
InChIInChI=1S/C8H8.C5H8.C2H4O/c1-2-8-6-4-3-5-7-8;1-4-5(2)3;1-2-3-1/h2-7H,1H2;4H,1-2H2,3H3;1-2H2
InChIKeyCSKJERPYXOMEBO-UHFFFAOYSA-N
XLogP4.09
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylbuta-1,3-diene;styrene;hydrate
CID 87249473
bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
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;penta-1,2,4-triene;styrene
CID 174829799
styrene;tetrahydrofluoride
CID 68985344
oxane;styrene
CID 69477465
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 2-methylbuta-1,3-diene;oxirane;styrene?
The IUPAC name of 2-methylbuta-1,3-diene;oxirane;styrene (CID 175188083) is 2-methylbuta-1,3-diene;oxirane;styrene.
What is the SMILES notation for 2-methylbuta-1,3-diene;oxirane;styrene?
The canonical SMILES for 2-methylbuta-1,3-diene;oxirane;styrene is C1CO1.C=CC(=C)C.C=Cc1ccccc1.
What is the InChIKey of 2-methylbuta-1,3-diene;oxirane;styrene?
The InChIKey is CSKJERPYXOMEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C5H8.C2H4O/c1-2-8-6-4-3-5-7-8;1-4-5(2)3;1-2-3-1/h2-7H,1H2;4H,1-2H2,3H3;1-2H2.
What are the key properties of 2-methylbuta-1,3-diene;oxirane;styrene?
2-methylbuta-1,3-diene;oxirane;styrene has a molecular weight of 216.32 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;oxirane;styrene is sourced from PubChem (CID 175188083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).