3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid

C14H22O5 — CID 87077039

IUPAC3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid
SMILESC=C(COC(C(=C)C(=O)O)(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C14H22O5/c1-8(2)14(9(3)4,11(6)13(17)18)19-7-10(5)12(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyBSIYHQPBDIOBLO-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.34
Rot. Bonds8

About 3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid

3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid (PubChem CID 87077039) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid.

Molecular Properties

Compound Name3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid
PubChem CID87077039
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid
SMILESC=C(COC(C(=C)C(=O)O)(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C14H22O5/c1-8(2)14(9(3)4,11(6)13(17)18)19-7-10(5)12(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyBSIYHQPBDIOBLO-UHFFFAOYSA-N
XLogP2.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid?
The IUPAC name of 3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid (CID 87077039) is 3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid.
What is the SMILES notation for 3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid?
The canonical SMILES for 3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid is C=C(COC(C(=C)C(=O)O)(C(C)C)C(C)C)C(=O)O.
What is the InChIKey of 3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid?
The InChIKey is BSIYHQPBDIOBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-8(2)14(9(3)4,11(6)13(17)18)19-7-10(5)12(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid?
3-(2-carboxyprop-2-enoxy)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid has a molecular weight of 270.32 g/mol, XLogP of 2.34, 8 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)-4-methyl-2-methylidene-3-propan-2-ylpentanoic acid is sourced from PubChem (CID 87077039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).