4-oxobut-2-enyl formate

C5H6O3 — CID 175038246

IUPAC4-oxobut-2-enyl formate
SMILESO=CC=CCOC=O
InChIInChI=1S/C5H6O3/c6-3-1-2-4-8-5-7/h1-3,5H,4H2
InChIKeyUACBKNYPZHAONL-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.09
Rot. Bonds4

About 4-oxobut-2-enyl formate

4-oxobut-2-enyl formate (PubChem CID 175038246) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 4-oxobut-2-enyl formate.

Molecular Properties

Compound Name4-oxobut-2-enyl formate
PubChem CID175038246
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name4-oxobut-2-enyl formate
SMILESO=CC=CCOC=O
InChIInChI=1S/C5H6O3/c6-3-1-2-4-8-5-7/h1-3,5H,4H2
InChIKeyUACBKNYPZHAONL-UHFFFAOYSA-N
XLogP-0.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-chloroprop-2-enyl] formate
CID 19841665
copper;prop-2-enyl formate
CID 88526438
(E)-5-formyloxypent-3-enoic acid
CID 55302724
(E)-4-prop-2-ynoxybut-2-enal
CID 10582782
4-(2-methylprop-2-enoxy)but-2-enal
CID 85176253
(E)-pent-2-enal
CID 5364752
4-oxobut-2-enyl 3-oxobutanoate
CID 174572050
prop-2-enyl 4-formyloxybut-2-enoate
CID 173056618
4-phenylmethoxybut-2-enal
CID 56616610
(E)-5-chloropent-2-enal
CID 15636911
4-(4-chlorophenyl)but-2-enyl formate
CID 91308885
but-2-enedial;copper
CID 174314977

Frequently Asked Questions

What is the IUPAC name of 4-oxobut-2-enyl formate?
The IUPAC name of 4-oxobut-2-enyl formate (CID 175038246) is 4-oxobut-2-enyl formate.
What is the SMILES notation for 4-oxobut-2-enyl formate?
The canonical SMILES for 4-oxobut-2-enyl formate is O=CC=CCOC=O.
What is the InChIKey of 4-oxobut-2-enyl formate?
The InChIKey is UACBKNYPZHAONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c6-3-1-2-4-8-5-7/h1-3,5H,4H2.
What are the key properties of 4-oxobut-2-enyl formate?
4-oxobut-2-enyl formate has a molecular weight of 114.10 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxobut-2-enyl formate is sourced from PubChem (CID 175038246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).