2-pentyl-1,3-dioxolane-4-carboxylic acid

C9H16O4 — CID 67943292

IUPAC2-pentyl-1,3-dioxolane-4-carboxylic acid
SMILESCCCCCC1OCC(C(=O)O)O1
InChIInChI=1S/C9H16O4/c1-2-3-4-5-8-12-6-7(13-8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyJECIUHJNAGHVIQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.39
Rot. Bonds5

About 2-pentyl-1,3-dioxolane-4-carboxylic acid

2-pentyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 67943292) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-pentyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-pentyl-1,3-dioxolane-4-carboxylic acid
PubChem CID67943292
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-pentyl-1,3-dioxolane-4-carboxylic acid
SMILESCCCCCC1OCC(C(=O)O)O1
InChIInChI=1S/C9H16O4/c1-2-3-4-5-8-12-6-7(13-8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyJECIUHJNAGHVIQ-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-pentyl-1,3-dioxolane-4-carboxylic acid (CID 67943292) is 2-pentyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-pentyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-pentyl-1,3-dioxolane-4-carboxylic acid is CCCCCC1OCC(C(=O)O)O1.
What is the InChIKey of 2-pentyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is JECIUHJNAGHVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-3-4-5-8-12-6-7(13-8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-pentyl-1,3-dioxolane-4-carboxylic acid?
2-pentyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 67943292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).