4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid

C10H14O6 — CID 134236430

IUPAC4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
SMILESC=CC(=O)O[C@H](C)COC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-3-9(13)16-7(2)6-15-10(14)5-4-8(11)12/h3,7H,1,4-6H2,2H3,(H,11,12)/t7-/m1/s1
InChIKeyIRBOOYBZWZHLGO-SSDOTTSWSA-N
MW230.22 g/mol
LogP0.51
Rot. Bonds7

About 4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid

4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid (PubChem CID 134236430) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
PubChem CID134236430
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
SMILESC=CC(=O)O[C@H](C)COC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-3-9(13)16-7(2)6-15-10(14)5-4-8(11)12/h3,7H,1,4-6H2,2H3,(H,11,12)/t7-/m1/s1
InChIKeyIRBOOYBZWZHLGO-SSDOTTSWSA-N
XLogP0.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.51
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

4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
2-prop-2-enoyloxypropyl 3-methylbutanoate
CID 170544082
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
4-prop-2-enoyloxypentanoic acid
CID 87568780
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate
CID 134236400
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 139889526
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 121420632
12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid
CID 141499372
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
CID 174755756
hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
CID 157302822

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid (CID 134236430) is 4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid is C=CC(=O)O[C@H](C)COC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid?
The InChIKey is IRBOOYBZWZHLGO-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-9(13)16-7(2)6-15-10(14)5-4-8(11)12/h3,7H,1,4-6H2,2H3,(H,11,12)/t7-/m1/s1.
What are the key properties of 4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid?
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid has a molecular weight of 230.22 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid is sourced from PubChem (CID 134236430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).