3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid

C10H14O5 — CID 87076995

IUPAC3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid
SMILESC=C(COC(C)(C)C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C10H14O5/c1-6(8(11)12)5-15-10(3,4)7(2)9(13)14/h1-2,5H2,3-4H3,(H,11,12)(H,13,14)
InChIKeyXTXJZVXTGLIFAI-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.06
Rot. Bonds6

About 3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid

3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid (PubChem CID 87076995) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid
PubChem CID87076995
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid
SMILESC=C(COC(C)(C)C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C10H14O5/c1-6(8(11)12)5-15-10(3,4)7(2)9(13)14/h1-2,5H2,3-4H3,(H,11,12)(H,13,14)
InChIKeyXTXJZVXTGLIFAI-UHFFFAOYSA-N
XLogP1.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid?
The IUPAC name of 3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid (CID 87076995) is 3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid.
What is the SMILES notation for 3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid?
The canonical SMILES for 3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid is C=C(COC(C)(C)C(=C)C(=O)O)C(=O)O.
What is the InChIKey of 3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid?
The InChIKey is XTXJZVXTGLIFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(8(11)12)5-15-10(3,4)7(2)9(13)14/h1-2,5H2,3-4H3,(H,11,12)(H,13,14).
What are the key properties of 3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid?
3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid has a molecular weight of 214.22 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyprop-2-enoxy)-3-methyl-2-methylidenebutanoic acid is sourced from PubChem (CID 87076995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).