2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid

C13H22O4 — CID 67016466

IUPAC2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid
SMILESC=C(C(=O)O)C(C)C1COC(C)(CC(C)C)O1
InChIInChI=1S/C13H22O4/c1-8(2)6-13(5)16-7-11(17-13)9(3)10(4)12(14)15/h8-9,11H,4,6-7H2,1-3,5H3,(H,14,15)
InChIKeyHDGQXQKEWXCRBR-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.44
Rot. Bonds5

About 2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid

2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid (PubChem CID 67016466) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid.

Molecular Properties

Compound Name2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid
PubChem CID67016466
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid
SMILESC=C(C(=O)O)C(C)C1COC(C)(CC(C)C)O1
InChIInChI=1S/C13H22O4/c1-8(2)6-13(5)16-7-11(17-13)9(3)10(4)12(14)15/h8-9,11H,4,6-7H2,1-3,5H3,(H,14,15)
InChIKeyHDGQXQKEWXCRBR-UHFFFAOYSA-N
XLogP2.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid?
The IUPAC name of 2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid (CID 67016466) is 2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid.
What is the SMILES notation for 2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid?
The canonical SMILES for 2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid is C=C(C(=O)O)C(C)C1COC(C)(CC(C)C)O1.
What is the InChIKey of 2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid?
The InChIKey is HDGQXQKEWXCRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-8(2)6-13(5)16-7-11(17-13)9(3)10(4)12(14)15/h8-9,11H,4,6-7H2,1-3,5H3,(H,14,15).
What are the key properties of 2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid?
2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid is sourced from PubChem (CID 67016466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).