5-heptyl-2-oxooxolane-3-carboxylic acid

C12H20O4 — CID 18371062

IUPAC5-heptyl-2-oxooxolane-3-carboxylic acid
SMILESCCCCCCCC1CC(C(=O)O)C(=O)O1
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-7-9-8-10(11(13)14)12(15)16-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyFCCIDBCBPCNABK-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.36
Rot. Bonds7

About 5-heptyl-2-oxooxolane-3-carboxylic acid

5-heptyl-2-oxooxolane-3-carboxylic acid (PubChem CID 18371062) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-heptyl-2-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name5-heptyl-2-oxooxolane-3-carboxylic acid
PubChem CID18371062
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name5-heptyl-2-oxooxolane-3-carboxylic acid
SMILESCCCCCCCC1CC(C(=O)O)C(=O)O1
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-7-9-8-10(11(13)14)12(15)16-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyFCCIDBCBPCNABK-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.36
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 5-heptyl-2-oxooxolane-3-carboxylic acid?
The IUPAC name of 5-heptyl-2-oxooxolane-3-carboxylic acid (CID 18371062) is 5-heptyl-2-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 5-heptyl-2-oxooxolane-3-carboxylic acid?
The canonical SMILES for 5-heptyl-2-oxooxolane-3-carboxylic acid is CCCCCCCC1CC(C(=O)O)C(=O)O1.
What is the InChIKey of 5-heptyl-2-oxooxolane-3-carboxylic acid?
The InChIKey is FCCIDBCBPCNABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-5-6-7-9-8-10(11(13)14)12(15)16-9/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 5-heptyl-2-oxooxolane-3-carboxylic acid?
5-heptyl-2-oxooxolane-3-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 18371062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).