buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile

C19H21NO2 — CID 159572196

IUPACbuta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
SMILESC=CC(=O)OC.C=CC=C.N#CC=CC=Cc1ccccc1
InChIInChI=1S/C11H9N.C4H6O2.C4H6/c12-10-6-2-5-9-11-7-3-1-4-8-11;1-3-4(5)6-2;1-3-4-2/h1-9H;3H,1H2,2H3;3-4H,1-2H2
InChIKeyMHYPADQRQYQDIH-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.48
Rot. Bonds4

About buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile

buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile (PubChem CID 159572196) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Namebuta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
PubChem CID159572196
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namebuta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
SMILESC=CC(=O)OC.C=CC=C.N#CC=CC=Cc1ccccc1
InChIInChI=1S/C11H9N.C4H6O2.C4H6/c12-10-6-2-5-9-11-7-3-1-4-8-11;1-3-4(5)6-2;1-3-4-2/h1-9H;3H,1H2,2H3;3-4H,1-2H2
InChIKeyMHYPADQRQYQDIH-UHFFFAOYSA-N
XLogP4.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210
but-2-ene;5-phenylpenta-2,4-dienenitrile
CID 158887815
azane;methyl prop-2-enoate;styrene
CID 70448676
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 175243569
methyl prop-2-enoate;prop-2-enamide;styrene
CID 160521380
nonakis(methyl prop-2-enoate);(prop-2-enenitrile)
CID 173438975
ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile
CID 174594677
benzene;ethene;methyl prop-2-enoate
CID 174897686
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate
CID 157407947
acetonitrile;methyl prop-2-enoate
CID 157447845

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile?
The IUPAC name of buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile (CID 159572196) is buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile is C=CC(=O)OC.C=CC=C.N#CC=CC=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile?
The InChIKey is MHYPADQRQYQDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N.C4H6O2.C4H6/c12-10-6-2-5-9-11-7-3-1-4-8-11;1-3-4(5)6-2;1-3-4-2/h1-9H;3H,1H2,2H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile?
buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile has a molecular weight of 295.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 159572196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).