2-methoxycarbonyl-3-methylbut-3-enoic acid

C7H10O4 — CID 14024770

IUPAC2-methoxycarbonyl-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)C(=O)OC
InChIInChI=1S/C7H10O4/c1-4(2)5(6(8)9)7(10)11-3/h5H,1H2,2-3H3,(H,8,9)
InChIKeyVGPYFICKHMMYPY-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.44
Rot. Bonds3

About 2-methoxycarbonyl-3-methylbut-3-enoic acid

2-methoxycarbonyl-3-methylbut-3-enoic acid (PubChem CID 14024770) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-methoxycarbonyl-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3-methylbut-3-enoic acid
PubChem CID14024770
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-methoxycarbonyl-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)C(=O)OC
InChIInChI=1S/C7H10O4/c1-4(2)5(6(8)9)7(10)11-3/h5H,1H2,2-3H3,(H,8,9)
InChIKeyVGPYFICKHMMYPY-UHFFFAOYSA-N
XLogP0.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methoxycarbonyl-3-methylpent-3-enoic acid
CID 170336551
5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid
CID 90749497
acetamide;2-methoxyprop-1-ene;2-methylprop-1-ene
CID 165093716
2-(methoxyamino)prop-2-enoic acid
CID 56613319
methyl (3R)-2-hydroxy-3,4-dimethylpent-4-enoate
CID 134904639
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
(2S)-2-amino-3-methylbut-3-enoic acid
CID 11332562
acetic acid;methyl 2,2-diaminoacetate
CID 175261115
1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate
CID 15370871
2-amino-3-methylbutanoic acid;methyl acetate
CID 174767178
3,3-dimethyl-2-(prop-1-en-2-yloxymethylamino)butanoic acid
CID 89054484
methyl carbamate;2-methylprop-2-enoic acid
CID 118388900

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-3-methylbut-3-enoic acid?
The IUPAC name of 2-methoxycarbonyl-3-methylbut-3-enoic acid (CID 14024770) is 2-methoxycarbonyl-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-methoxycarbonyl-3-methylbut-3-enoic acid?
The canonical SMILES for 2-methoxycarbonyl-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)C(=O)OC.
What is the InChIKey of 2-methoxycarbonyl-3-methylbut-3-enoic acid?
The InChIKey is VGPYFICKHMMYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(2)5(6(8)9)7(10)11-3/h5H,1H2,2-3H3,(H,8,9).
What are the key properties of 2-methoxycarbonyl-3-methylbut-3-enoic acid?
2-methoxycarbonyl-3-methylbut-3-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-3-methylbut-3-enoic acid is sourced from PubChem (CID 14024770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).