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

C9H16O4 — CID 12510590

IUPAC4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)C1OCCO1
InChIInChI=1S/C9H16O4/c1-9(2,4-3-7(10)11)8-12-5-6-13-8/h8H,3-6H2,1-2H3,(H,10,11)
InChIKeyCWLSBPFKJAATFR-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.25
Rot. Bonds4

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

4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid (PubChem CID 12510590) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid
PubChem CID12510590
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)C1OCCO1
InChIInChI=1S/C9H16O4/c1-9(2,4-3-7(10)11)8-12-5-6-13-8/h8H,3-6H2,1-2H3,(H,10,11)
InChIKeyCWLSBPFKJAATFR-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-3-ethyl-2-methoxyoxolan-3-yl]propanoic acid
CID 11148366
Ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate
CID 135081164
4-(1,3-Dioxolan-2-yl)-2-methylbutanoic acid
CID 14195034
3-(2,2,4-Trimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 14335629
3-(1,3-Dioxolan-2-ylmethyl)-4-methylpentanoic acid
CID 14588458
5-(Diethoxymethyl)-4,4-dimethyloxolan-2-one
CID 20402897
4-(1,3-Dioxolan-2-yl)-2,2-dimethylhexanoic acid
CID 20705823
3-(1,3-Dioxolan-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22564692
3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 22805380
4-(1,3-Dioxolan-2-yl)-2-methylhexanoic acid
CID 22898125
Ethyl 4-(dioxolan-2-yl)-3,3-dimethylbutanoate
CID 53973528
Ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate
CID 57435338

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid (CID 12510590) is 4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid is CC(C)(CCC(=O)O)C1OCCO1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid?
The InChIKey is CWLSBPFKJAATFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-9(2,4-3-7(10)11)8-12-5-6-13-8/h8H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid?
4-(1,3-dioxolan-2-yl)-4-methylpentanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.25, 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)-4-methylpentanoic acid is sourced from PubChem (CID 12510590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).