buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene

C21H27NO2 — CID 158015353

IUPACbuta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene
SMILESC=C.C=CC#N.C=CC=C.C=COC(C)=O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C4H6O2.C4H6.C3H3N.C2H4/c1-2-8-6-4-3-5-7-8;1-3-6-4(2)5;1-3-4-2;1-2-3-4;1-2/h2-7H,1H2;3H,1H2,2H3;3-4H,1-2H2;2H,1H2;1-2H2
InChIKeyFFJXBUHTBJDSIR-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.88
Rot. Bonds3

About buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene

buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene (PubChem CID 158015353) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene.

Molecular Properties

Compound Namebuta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene
PubChem CID158015353
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Namebuta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene
SMILESC=C.C=CC#N.C=CC=C.C=COC(C)=O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C4H6O2.C4H6.C3H3N.C2H4/c1-2-8-6-4-3-5-7-8;1-3-6-4(2)5;1-3-4-2;1-2-3-4;1-2/h2-7H,1H2;3H,1H2,2H3;3-4H,1-2H2;2H,1H2;1-2H2
InChIKeyFFJXBUHTBJDSIR-UHFFFAOYSA-N
XLogP5.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene
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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene?
The IUPAC name of buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene (CID 158015353) is buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene.
What is the SMILES notation for buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene?
The canonical SMILES for buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene is C=C.C=CC#N.C=CC=C.C=COC(C)=O.C=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene?
The InChIKey is FFJXBUHTBJDSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C4H6O2.C4H6.C3H3N.C2H4/c1-2-8-6-4-3-5-7-8;1-3-6-4(2)5;1-3-4-2;1-2-3-4;1-2/h2-7H,1H2;3H,1H2,2H3;3-4H,1-2H2;2H,1H2;1-2H2.
What are the key properties of buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene?
buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene has a molecular weight of 325.45 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene is sourced from PubChem (CID 158015353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).