4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid

C8H14O4 — CID 14195034

IUPAC4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid
SMILESCC(CCC1OCCO1)C(=O)O
InChIInChI=1S/C8H14O4/c1-6(8(9)10)2-3-7-11-4-5-12-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyXEBVFBLSWOFFJM-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.86
Rot. Bonds4

About 4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid

4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid (PubChem CID 14195034) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid
PubChem CID14195034
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid
SMILESCC(CCC1OCCO1)C(=O)O
InChIInChI=1S/C8H14O4/c1-6(8(9)10)2-3-7-11-4-5-12-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyXEBVFBLSWOFFJM-UHFFFAOYSA-N
XLogP0.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid (CID 14195034) is 4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid is CC(CCC1OCCO1)C(=O)O.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid?
The InChIKey is XEBVFBLSWOFFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(8(9)10)2-3-7-11-4-5-12-7/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid?
4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-2-methylbutanoic acid is sourced from PubChem (CID 14195034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).