3-(2-oxobutoxycarbonyl)but-3-enoic acid

C9H12O5 — CID 154276096

IUPAC3-(2-oxobutoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCC(=O)CC
InChIInChI=1S/C9H12O5/c1-3-7(10)5-14-9(13)6(2)4-8(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyYTTQZNFKOZSZMB-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.54
Rot. Bonds6

About 3-(2-oxobutoxycarbonyl)but-3-enoic acid

3-(2-oxobutoxycarbonyl)but-3-enoic acid (PubChem CID 154276096) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-(2-oxobutoxycarbonyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(2-oxobutoxycarbonyl)but-3-enoic acid
PubChem CID154276096
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name3-(2-oxobutoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCC(=O)CC
InChIInChI=1S/C9H12O5/c1-3-7(10)5-14-9(13)6(2)4-8(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyYTTQZNFKOZSZMB-UHFFFAOYSA-N
XLogP0.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid
CID 154229295
1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
CID 139903608
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
3-methoxycarbonylbut-3-enoic acid
CID 4613903
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
CID 137398094
3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
CID 22167122
bis(2-oxooctyl) 2-methylidenebutanedioate
CID 139902508
3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 87986759
2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid
CID 155256003

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxobutoxycarbonyl)but-3-enoic acid?
The IUPAC name of 3-(2-oxobutoxycarbonyl)but-3-enoic acid (CID 154276096) is 3-(2-oxobutoxycarbonyl)but-3-enoic acid.
What is the SMILES notation for 3-(2-oxobutoxycarbonyl)but-3-enoic acid?
The canonical SMILES for 3-(2-oxobutoxycarbonyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)OCC(=O)CC.
What is the InChIKey of 3-(2-oxobutoxycarbonyl)but-3-enoic acid?
The InChIKey is YTTQZNFKOZSZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-7(10)5-14-9(13)6(2)4-8(11)12/h2-5H2,1H3,(H,11,12).
What are the key properties of 3-(2-oxobutoxycarbonyl)but-3-enoic acid?
3-(2-oxobutoxycarbonyl)but-3-enoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxobutoxycarbonyl)but-3-enoic acid is sourced from PubChem (CID 154276096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).