3-phenylbut-2-enoate

C10H9O2- — CID 6995278

IUPAC3-phenylbut-2-enoate
SMILESCC(=CC(=O)[O-])c1ccccc1
InChIInChI=1S/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/p-1
InChIKeyPEXWJYDPDXUVSV-UHFFFAOYSA-M
MW161.18 g/mol
LogP0.84
Rot. Bonds2

About 3-phenylbut-2-enoate

3-phenylbut-2-enoate (PubChem CID 6995278) has the molecular formula C10H9O2- and a molecular weight of 161.18 g/mol. Its IUPAC name is 3-phenylbut-2-enoate.

Molecular Properties

Compound Name3-phenylbut-2-enoate
PubChem CID6995278
Molecular FormulaC10H9O2-
Molecular Weight161.18 g/mol
Exact Mass161.06
IUPAC Name3-phenylbut-2-enoate
SMILESCC(=CC(=O)[O-])c1ccccc1
InChIInChI=1S/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/p-1
InChIKeyPEXWJYDPDXUVSV-UHFFFAOYSA-M
XLogP0.84
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylbut-2-enoate?
The IUPAC name of 3-phenylbut-2-enoate (CID 6995278) is 3-phenylbut-2-enoate.
What is the SMILES notation for 3-phenylbut-2-enoate?
The canonical SMILES for 3-phenylbut-2-enoate is CC(=CC(=O)[O-])c1ccccc1.
What is the InChIKey of 3-phenylbut-2-enoate?
The InChIKey is PEXWJYDPDXUVSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/p-1.
What are the key properties of 3-phenylbut-2-enoate?
3-phenylbut-2-enoate has a molecular weight of 161.18 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbut-2-enoate is sourced from PubChem (CID 6995278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).