3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid

C11H18O6 — CID 142630880

IUPAC3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid
SMILESCCOC=CC(OCCC(=O)O)C(=O)OCC
InChIInChI=1S/C11H18O6/c1-3-15-7-5-9(11(14)16-4-2)17-8-6-10(12)13/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,13)
InChIKeySFIRJLWOOAOGNY-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.96
Rot. Bonds9

About 3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid

3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid (PubChem CID 142630880) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid
PubChem CID142630880
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid
SMILESCCOC=CC(OCCC(=O)O)C(=O)OCC
InChIInChI=1S/C11H18O6/c1-3-15-7-5-9(11(14)16-4-2)17-8-6-10(12)13/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,13)
InChIKeySFIRJLWOOAOGNY-UHFFFAOYSA-N
XLogP0.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-3-hydroxy-2-prop-2-enoxypent-4-enoate
CID 57723946
ethyl (2R,3S)-3-hydroxy-2-prop-2-enoxypent-4-enoate
CID 57723967
2-Allyloxy-3-hydroxypent-4-enoic acid ethyl ester
CID 10465389
2-Acetyloxybut-3-enoic acid
CID 21470704
2-(1-Carboxyprop-2-enoxy)but-3-enoic acid
CID 57136460
3-Acetoxy-2-allyloxy-pent-4-enoic acid ethyl ester
CID 57723933
(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxy-3H-furan-2-one
CID 67241099
2-[2-(2-Ethoxyethoxy)ethoxy]but-3-enoic acid
CID 87195503
2-(2-Methoxyethoxy)but-3-enoic acid
CID 87195569
ethyl (2S,3R)-3-hydroxy-2-prop-2-enoxypent-4-enoate
CID 87595443
ethyl (2S,3S)-3-hydroxy-2-prop-2-enoxypent-4-enoate
CID 87596712
Ethoxyethane;prop-2-enyl 2,3-dihydroxypropanoate
CID 88053085

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid?
The IUPAC name of 3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid (CID 142630880) is 3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid.
What is the SMILES notation for 3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid?
The canonical SMILES for 3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid is CCOC=CC(OCCC(=O)O)C(=O)OCC.
What is the InChIKey of 3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid?
The InChIKey is SFIRJLWOOAOGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-3-15-7-5-9(11(14)16-4-2)17-8-6-10(12)13/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,13).
What are the key properties of 3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid?
3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diethoxy-1-oxobut-3-en-2-yl)oxypropanoic acid is sourced from PubChem (CID 142630880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).