4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid

C9H16O4 — CID 14374505

IUPAC4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid
SMILESCC1(C)OCC(CCCC(=O)O)O1
InChIInChI=1S/C9H16O4/c1-9(2)12-6-7(13-9)4-3-5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyVSMBNPYJOPORJT-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.39
Rot. Bonds4

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

4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid (PubChem CID 14374505) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid
PubChem CID14374505
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid
SMILESCC1(C)OCC(CCCC(=O)O)O1
InChIInChI=1S/C9H16O4/c1-9(2)12-6-7(13-9)4-3-5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyVSMBNPYJOPORJT-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid (CID 14374505) is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid is CC1(C)OCC(CCCC(=O)O)O1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid?
The InChIKey is VSMBNPYJOPORJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-9(2)12-6-7(13-9)4-3-5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid?
4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoic acid is sourced from PubChem (CID 14374505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).