2-phenylbut-2-enoate

C10H9O2- — CID 4099750

IUPAC2-phenylbut-2-enoate
SMILESCC=C(C(=O)[O-])c1ccccc1
InChIInChI=1S/C10H10O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7H,1H3,(H,11,12)/p-1
InChIKeyUBJNPHAYKBNFOC-UHFFFAOYSA-M
MW161.18 g/mol
LogP0.84
Rot. Bonds2

About 2-phenylbut-2-enoate

2-phenylbut-2-enoate (PubChem CID 4099750) has the molecular formula C10H9O2- and a molecular weight of 161.18 g/mol. Its IUPAC name is 2-phenylbut-2-enoate.

Molecular Properties

Compound Name2-phenylbut-2-enoate
PubChem CID4099750
Molecular FormulaC10H9O2-
Molecular Weight161.18 g/mol
Exact Mass161.06
IUPAC Name2-phenylbut-2-enoate
SMILESCC=C(C(=O)[O-])c1ccccc1
InChIInChI=1S/C10H10O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7H,1H3,(H,11,12)/p-1
InChIKeyUBJNPHAYKBNFOC-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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Related Compounds

(E)-2-phenylbut-2-enoate
CID 6379118
4-phenylhexa-2,4-dien-3-ylbenzene
CID 2802592
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one
CID 135044201
fluoromethane benzoate
CID 162095004
acetaldehyde;benzoic acid
CID 142179743
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(E)-2-phenylbut-2-enethioamide
CID 158611292
[(3Z)-2-iodopenta-1,3-dien-3-yl]benzene
CID 125477418
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195
azanium benzoate
CID 15830

Frequently Asked Questions

What is the IUPAC name of 2-phenylbut-2-enoate?
The IUPAC name of 2-phenylbut-2-enoate (CID 4099750) is 2-phenylbut-2-enoate.
What is the SMILES notation for 2-phenylbut-2-enoate?
The canonical SMILES for 2-phenylbut-2-enoate is CC=C(C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-phenylbut-2-enoate?
The InChIKey is UBJNPHAYKBNFOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7H,1H3,(H,11,12)/p-1.
What are the key properties of 2-phenylbut-2-enoate?
2-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 2-phenylbut-2-enoate is sourced from PubChem (CID 4099750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).