2-phenylprop-1-enyl but-3-enoate

C13H14O2 — CID 174681900

IUPAC2-phenylprop-1-enyl but-3-enoate
SMILESC=CCC(=O)OC=C(C)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3
InChIKeyIXASNWUTFOEYOY-UHFFFAOYSA-N
MW202.25 g/mol
LogP3.17
Rot. Bonds4

About 2-phenylprop-1-enyl but-3-enoate

2-phenylprop-1-enyl but-3-enoate (PubChem CID 174681900) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-phenylprop-1-enyl but-3-enoate.

Molecular Properties

Compound Name2-phenylprop-1-enyl but-3-enoate
PubChem CID174681900
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-phenylprop-1-enyl but-3-enoate
SMILESC=CCC(=O)OC=C(C)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3
InChIKeyIXASNWUTFOEYOY-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [(1Z)-2-phenylpenta-1,4-dienyl] carbonate
CID 173404912
2,8-diphenylnona-2,7-dien-5-one
CID 139864359
benzyl but-3-enoate
CID 11019385
(2-oxo-1,2-diphenylethyl) but-3-enoate
CID 175286629
1-phenylbut-3-ene-1-thione
CID 23072627
diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182
(E)-3-phenyl-N-prop-2-enylbut-2-enamide
CID 6435359
1-chloro-4-phenylpent-3-en-2-one
CID 88656703
ethenyl benzoate;2-methylprop-1-ene
CID 174957134
(2-formylphenyl) but-3-enoate
CID 24823455
(4-acetylphenyl) but-3-enoate
CID 139889155
2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate
CID 91159150

Frequently Asked Questions

What is the IUPAC name of 2-phenylprop-1-enyl but-3-enoate?
The IUPAC name of 2-phenylprop-1-enyl but-3-enoate (CID 174681900) is 2-phenylprop-1-enyl but-3-enoate.
What is the SMILES notation for 2-phenylprop-1-enyl but-3-enoate?
The canonical SMILES for 2-phenylprop-1-enyl but-3-enoate is C=CCC(=O)OC=C(C)c1ccccc1.
What is the InChIKey of 2-phenylprop-1-enyl but-3-enoate?
The InChIKey is IXASNWUTFOEYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3.
What are the key properties of 2-phenylprop-1-enyl but-3-enoate?
2-phenylprop-1-enyl but-3-enoate has a molecular weight of 202.25 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylprop-1-enyl but-3-enoate is sourced from PubChem (CID 174681900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).