4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid

C13H20O6 — CID 134236405

IUPAC4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid
SMILESC=CC(=O)OCC(CC)CCOC(=O)CCC(=O)O
InChIInChI=1S/C13H20O6/c1-3-10(9-19-12(16)4-2)7-8-18-13(17)6-5-11(14)15/h4,10H,2-3,5-9H2,1H3,(H,14,15)
InChIKeyUJUTVOYQJJLJCA-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.54
Rot. Bonds10

About 4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid

4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid (PubChem CID 134236405) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid
PubChem CID134236405
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid
SMILESC=CC(=O)OCC(CC)CCOC(=O)CCC(=O)O
InChIInChI=1S/C13H20O6/c1-3-10(9-19-12(16)4-2)7-8-18-13(17)6-5-11(14)15/h4,10H,2-3,5-9H2,1H3,(H,14,15)
InChIKeyUJUTVOYQJJLJCA-UHFFFAOYSA-N
XLogP1.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
bis(2-ethylbutyl) butanedioate
CID 87567542
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid
CID 163805696
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
2-octyldecyl prop-2-enoate
CID 71353023

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid (CID 134236405) is 4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid is C=CC(=O)OCC(CC)CCOC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid?
The InChIKey is UJUTVOYQJJLJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-3-10(9-19-12(16)4-2)7-8-18-13(17)6-5-11(14)15/h4,10H,2-3,5-9H2,1H3,(H,14,15).
What are the key properties of 4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid?
4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid is sourced from PubChem (CID 134236405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).