4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid

C14H18O9 — CID 87259055

IUPAC4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid
SMILESC=CC(OC(=O)CCC(=O)O)OC(C=C)OC(=O)CCC(=O)O
InChIInChI=1S/C14H18O9/c1-3-13(21-11(19)7-5-9(15)16)23-14(4-2)22-12(20)8-6-10(17)18/h3-4,13-14H,1-2,5-8H2,(H,15,16)(H,17,18)
InChIKeyGJJASQGNHWHFKX-UHFFFAOYSA-N
MW330.29 g/mol
LogP0.84
Rot. Bonds12

About 4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid

4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid (PubChem CID 87259055) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid
PubChem CID87259055
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid
SMILESC=CC(OC(=O)CCC(=O)O)OC(C=C)OC(=O)CCC(=O)O
InChIInChI=1S/C14H18O9/c1-3-13(21-11(19)7-5-9(15)16)23-14(4-2)22-12(20)8-6-10(17)18/h3-4,13-14H,1-2,5-8H2,(H,15,16)(H,17,18)
InChIKeyGJJASQGNHWHFKX-UHFFFAOYSA-N
XLogP0.84
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1-chloroethoxy)-4-oxobutanoic acid
CID 89397010
4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
CID 21454696
4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
CID 87640198
trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride
CID 173363089
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
CID 18388488
4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
CID 174755756
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
butanedioic acid;ethene
CID 87532899
4-[(2Z)-1-hydroxy-3,7-dimethylocta-2,6-dienoxy]-4-oxobutanoic acid
CID 174852652
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid
CID 174954894

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid (CID 87259055) is 4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid is C=CC(OC(=O)CCC(=O)O)OC(C=C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid?
The InChIKey is GJJASQGNHWHFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O9/c1-3-13(21-11(19)7-5-9(15)16)23-14(4-2)22-12(20)8-6-10(17)18/h3-4,13-14H,1-2,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid?
4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid has a molecular weight of 330.29 g/mol, XLogP of 0.84, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 87259055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).