1-phenylethenyl but-2-enoate

C12H12O2 — CID 68623165

IUPAC1-phenylethenyl but-2-enoate
SMILESC=C(OC(=O)C=CC)c1ccccc1
InChIInChI=1S/C12H12O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h3-9H,2H2,1H3
InChIKeyCVECPLDNMPNAKB-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.78
Rot. Bonds3

About 1-phenylethenyl but-2-enoate

1-phenylethenyl but-2-enoate (PubChem CID 68623165) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-phenylethenyl but-2-enoate.

Molecular Properties

Compound Name1-phenylethenyl but-2-enoate
PubChem CID68623165
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name1-phenylethenyl but-2-enoate
SMILESC=C(OC(=O)C=CC)c1ccccc1
InChIInChI=1S/C12H12O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h3-9H,2H2,1H3
InChIKeyCVECPLDNMPNAKB-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1-phenylethenyl) (Z)-but-2-enedioate
CID 174301513
[(E)-but-2-enoyl] benzoate
CID 87397529
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
1-hydroxyethenyl (E)-but-2-enoate
CID 141389203
bis(1-phenylethenyl) propanedioate
CID 89421618
ethyl 1-phenylethenyl carbonate
CID 10081285
1-but-1-en-2-yloxyethenylbenzene
CID 147866453
but-2-enoyl 3-bromobenzoate
CID 91080550
1-phenylethenyl 2-chloroacetate
CID 13032777
[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]benzene
CID 153494817
benzyl (E)-but-2-enoate
CID 5356259
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
CID 2507898

Frequently Asked Questions

What is the IUPAC name of 1-phenylethenyl but-2-enoate?
The IUPAC name of 1-phenylethenyl but-2-enoate (CID 68623165) is 1-phenylethenyl but-2-enoate.
What is the SMILES notation for 1-phenylethenyl but-2-enoate?
The canonical SMILES for 1-phenylethenyl but-2-enoate is C=C(OC(=O)C=CC)c1ccccc1.
What is the InChIKey of 1-phenylethenyl but-2-enoate?
The InChIKey is CVECPLDNMPNAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h3-9H,2H2,1H3.
What are the key properties of 1-phenylethenyl but-2-enoate?
1-phenylethenyl but-2-enoate has a molecular weight of 188.23 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethenyl but-2-enoate is sourced from PubChem (CID 68623165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).