[(Z)-1-oxobut-2-en-2-yl] propanoate

C7H10O3 — CID 88830427

IUPAC[(Z)-1-oxobut-2-en-2-yl] propanoate
SMILESC/C=C(/C=O)OC(=O)CC
InChIInChI=1S/C7H10O3/c1-3-6(5-8)10-7(9)4-2/h3,5H,4H2,1-2H3/b6-3-
InChIKeyOARPTJDVUGQAAN-UTCJRWHESA-N
MW142.15 g/mol
LogP1.04
Rot. Bonds3

About [(Z)-1-oxobut-2-en-2-yl] propanoate

[(Z)-1-oxobut-2-en-2-yl] propanoate (PubChem CID 88830427) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is [(Z)-1-oxobut-2-en-2-yl] propanoate.

Molecular Properties

Compound Name[(Z)-1-oxobut-2-en-2-yl] propanoate
PubChem CID88830427
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name[(Z)-1-oxobut-2-en-2-yl] propanoate
SMILESC/C=C(/C=O)OC(=O)CC
InChIInChI=1S/C7H10O3/c1-3-6(5-8)10-7(9)4-2/h3,5H,4H2,1-2H3/b6-3-
InChIKeyOARPTJDVUGQAAN-UTCJRWHESA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal
CID 145073947
propanoyl (113C)propanoate
CID 91179573
dipropanoyl (Z)-but-2-enedioate
CID 88688365
dipropanoyl butanedioate
CID 146216618
(2-methyl-1-oxopropan-2-yl) propanoate
CID 88871644
formic acid;methyl propanoate
CID 161212628
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
2-formylprop-2-enyl propanoate
CID 86109150
buta-1,3-dien-2-yl propanoate
CID 89118213
N-ethoxy-2-oxoacetamide
CID 19818586
disodium;carboxy propanoate;hydride
CID 174329569

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-oxobut-2-en-2-yl] propanoate?
The IUPAC name of [(Z)-1-oxobut-2-en-2-yl] propanoate (CID 88830427) is [(Z)-1-oxobut-2-en-2-yl] propanoate.
What is the SMILES notation for [(Z)-1-oxobut-2-en-2-yl] propanoate?
The canonical SMILES for [(Z)-1-oxobut-2-en-2-yl] propanoate is C/C=C(/C=O)OC(=O)CC.
What is the InChIKey of [(Z)-1-oxobut-2-en-2-yl] propanoate?
The InChIKey is OARPTJDVUGQAAN-UTCJRWHESA-N. The full InChI is InChI=1S/C7H10O3/c1-3-6(5-8)10-7(9)4-2/h3,5H,4H2,1-2H3/b6-3-.
What are the key properties of [(Z)-1-oxobut-2-en-2-yl] propanoate?
[(Z)-1-oxobut-2-en-2-yl] propanoate has a molecular weight of 142.15 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-oxobut-2-en-2-yl] propanoate is sourced from PubChem (CID 88830427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).