3-but-3-enoxy-2-methyl-3-oxopropanoic acid

C8H12O4 — CID 130296980

IUPAC3-but-3-enoxy-2-methyl-3-oxopropanoic acid
SMILESC=CCCOC(=O)C(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-4-5-12-8(11)6(2)7(9)10/h3,6H,1,4-5H2,2H3,(H,9,10)
InChIKeyWLTQXHBVDITWSC-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds5

About 3-but-3-enoxy-2-methyl-3-oxopropanoic acid

3-but-3-enoxy-2-methyl-3-oxopropanoic acid (PubChem CID 130296980) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-but-3-enoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-but-3-enoxy-2-methyl-3-oxopropanoic acid
PubChem CID130296980
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-but-3-enoxy-2-methyl-3-oxopropanoic acid
SMILESC=CCCOC(=O)C(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-4-5-12-8(11)6(2)7(9)10/h3,6H,1,4-5H2,2H3,(H,9,10)
InChIKeyWLTQXHBVDITWSC-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-but-3-enoxy-2-methyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
2-but-3-enoxypropanoic acid
CID 43128770
hex-5-enyl 2-methyl-3-oxobutanoate
CID 102590101
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
3-ethenoxy-2-methyl-3-oxopropanoic acid
CID 139933111
2-(but-3-enoxycarbonylamino)acetic acid;2-methylpropane
CID 143807021
(2R)-2-hept-6-enoxypropanoic acid
CID 107005963
(2S)-2-(2-but-3-enoxypropanoylamino)propanoic acid
CID 103791004
3-but-3-enoxy-3-oxopropanoic acid
CID 87604674
2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid
CID 88515591
(2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol
CID 159804103
oct-7-enyl 2-methylpropanoate
CID 87633860

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-but-3-enoxy-2-methyl-3-oxopropanoic acid (CID 130296980) is 3-but-3-enoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-but-3-enoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-but-3-enoxy-2-methyl-3-oxopropanoic acid is C=CCCOC(=O)C(C)C(=O)O.
What is the InChIKey of 3-but-3-enoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is WLTQXHBVDITWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4-5-12-8(11)6(2)7(9)10/h3,6H,1,4-5H2,2H3,(H,9,10).
What are the key properties of 3-but-3-enoxy-2-methyl-3-oxopropanoic acid?
3-but-3-enoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 130296980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).