2-oxo-6-pentyloxane-3-carboxylic acid

C11H18O4 — CID 131751112

IUPAC2-oxo-6-pentyloxane-3-carboxylic acid
SMILESCCCCCC1CCC(C(=O)O)C(=O)O1
InChIInChI=1S/C11H18O4/c1-2-3-4-5-8-6-7-9(10(12)13)11(14)15-8/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyUYZBRJHRPDMUHS-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.97
Rot. Bonds5

About 2-oxo-6-pentyloxane-3-carboxylic acid

2-oxo-6-pentyloxane-3-carboxylic acid (PubChem CID 131751112) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-oxo-6-pentyloxane-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-6-pentyloxane-3-carboxylic acid
PubChem CID131751112
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-oxo-6-pentyloxane-3-carboxylic acid
SMILESCCCCCC1CCC(C(=O)O)C(=O)O1
InChIInChI=1S/C11H18O4/c1-2-3-4-5-8-6-7-9(10(12)13)11(14)15-8/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyUYZBRJHRPDMUHS-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-pentyloxane-3-carboxylic acid?
The IUPAC name of 2-oxo-6-pentyloxane-3-carboxylic acid (CID 131751112) is 2-oxo-6-pentyloxane-3-carboxylic acid.
What is the SMILES notation for 2-oxo-6-pentyloxane-3-carboxylic acid?
The canonical SMILES for 2-oxo-6-pentyloxane-3-carboxylic acid is CCCCCC1CCC(C(=O)O)C(=O)O1.
What is the InChIKey of 2-oxo-6-pentyloxane-3-carboxylic acid?
The InChIKey is UYZBRJHRPDMUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-3-4-5-8-6-7-9(10(12)13)11(14)15-8/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-oxo-6-pentyloxane-3-carboxylic acid?
2-oxo-6-pentyloxane-3-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-pentyloxane-3-carboxylic acid is sourced from PubChem (CID 131751112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).