ethyl but-2-enoate

C6H10O2 — CID 12191

IUPACethyl but-2-enoate
SMILESCC=CC(=O)OCC
InChIInChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3
InChIKeyZFDIRQKJPRINOQ-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.13
Rot. Bonds2

About ethyl but-2-enoate

ethyl but-2-enoate (PubChem CID 12191) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is ethyl but-2-enoate.

Molecular Properties

Compound Nameethyl but-2-enoate
PubChem CID12191
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Nameethyl but-2-enoate
SMILESCC=CC(=O)OCC
InChIInChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3
InChIKeyZFDIRQKJPRINOQ-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.13
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

Butyl Acrylate
CID 8846
Ethyl Acrylate
CID 8821
Dimethyl Fumarate
CID 637568
Dimethyl maleate
CID 5271565
2(5H)-Furanone
CID 10341
Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Dibutyl maleate
CID 5271569
Monoethyl fumarate
CID 5358902
Methyl Crotonate
CID 638132
Ethyl sorbate
CID 1550470
Methyl sorbate
CID 5323650

Frequently Asked Questions

What is the IUPAC name of ethyl but-2-enoate?
The IUPAC name of ethyl but-2-enoate (CID 12191) is ethyl but-2-enoate.
What is the SMILES notation for ethyl but-2-enoate?
The canonical SMILES for ethyl but-2-enoate is CC=CC(=O)OCC.
What is the InChIKey of ethyl but-2-enoate?
The InChIKey is ZFDIRQKJPRINOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3.
What are the key properties of ethyl but-2-enoate?
ethyl but-2-enoate has a molecular weight of 114.14 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl but-2-enoate is sourced from PubChem (CID 12191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).