3-methoxycarbonylbut-3-enoic acid

C6H8O4 — CID 4613903

IUPAC3-methoxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC
InChIInChI=1S/C6H8O4/c1-4(3-5(7)8)6(9)10-2/h1,3H2,2H3,(H,7,8)
InChIKeyKBFJHOCTSIMQKL-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.19
Rot. Bonds3

About 3-methoxycarbonylbut-3-enoic acid

3-methoxycarbonylbut-3-enoic acid (PubChem CID 4613903) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-methoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-methoxycarbonylbut-3-enoic acid
PubChem CID4613903
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3-methoxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC
InChIInChI=1S/C6H8O4/c1-4(3-5(7)8)6(9)10-2/h1,3H2,2H3,(H,7,8)
InChIKeyKBFJHOCTSIMQKL-UHFFFAOYSA-N
XLogP0.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)
CID 173048925
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
hydron;methyl 2-methylidenebutanoate
CID 174760127
dipotassium;dimethyl 2-methylidenebutanedioate;hydride
CID 174338040
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
3-(2-oxobutoxycarbonyl)but-3-enoic acid
CID 154276096
3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 87986759
4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
CID 23571779
3-(4-methoxy-2-oxobutoxy)carbonylbut-3-enoic acid
CID 154229295

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonylbut-3-enoic acid?
The IUPAC name of 3-methoxycarbonylbut-3-enoic acid (CID 4613903) is 3-methoxycarbonylbut-3-enoic acid.
What is the SMILES notation for 3-methoxycarbonylbut-3-enoic acid?
The canonical SMILES for 3-methoxycarbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OC.
What is the InChIKey of 3-methoxycarbonylbut-3-enoic acid?
The InChIKey is KBFJHOCTSIMQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-4(3-5(7)8)6(9)10-2/h1,3H2,2H3,(H,7,8).
What are the key properties of 3-methoxycarbonylbut-3-enoic acid?
3-methoxycarbonylbut-3-enoic acid has a molecular weight of 144.13 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 4613903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).