3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid

C10H14O6 — CID 154229295

IUPAC3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCC(=O)CCOC
InChIInChI=1S/C10H14O6/c1-7(5-9(12)13)10(14)16-6-8(11)3-4-15-2/h1,3-6H2,2H3,(H,12,13)
InChIKeyOMBYGOVJKSMUOG-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.17
Rot. Bonds8

About 3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid

3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid (PubChem CID 154229295) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid
PubChem CID154229295
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCC(=O)CCOC
InChIInChI=1S/C10H14O6/c1-7(5-9(12)13)10(14)16-6-8(11)3-4-15-2/h1,3-6H2,2H3,(H,12,13)
InChIKeyOMBYGOVJKSMUOG-UHFFFAOYSA-N
XLogP0.17
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.17
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

3-(2-oxobutoxycarbonyl)but-3-enoic acid
CID 154276096
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
3-methoxycarbonylbut-3-enoic acid
CID 4613903
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid
CID 170666581
bis(2-oxooctyl) 2-methylidenebutanedioate
CID 139902508
1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate
CID 141044767
3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 87986759
3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
CID 22167122
3-(2-cyanoethoxycarbonyl)but-3-enoic acid
CID 154248155
2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
CID 87174824

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid?
The IUPAC name of 3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid (CID 154229295) is 3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid.
What is the SMILES notation for 3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid?
The canonical SMILES for 3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OCC(=O)CCOC.
What is the InChIKey of 3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid?
The InChIKey is OMBYGOVJKSMUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-7(5-9(12)13)10(14)16-6-8(11)3-4-15-2/h1,3-6H2,2H3,(H,12,13).
What are the key properties of 3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid?
3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid has a molecular weight of 230.22 g/mol, XLogP of 0.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid is sourced from PubChem (CID 154229295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).