3-decyl-4-oxooxane-3-carboxylic acid

C16H28O4 — CID 106470117

IUPAC3-decyl-4-oxooxane-3-carboxylic acid
SMILESCCCCCCCCCCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-11-16(15(18)19)13-20-12-10-14(16)17/h2-13H2,1H3,(H,18,19)
InChIKeyZXEFNCUFGVNSMI-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.58
Rot. Bonds10

About 3-decyl-4-oxooxane-3-carboxylic acid

3-decyl-4-oxooxane-3-carboxylic acid (PubChem CID 106470117) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-decyl-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-decyl-4-oxooxane-3-carboxylic acid
PubChem CID106470117
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name3-decyl-4-oxooxane-3-carboxylic acid
SMILESCCCCCCCCCCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-11-16(15(18)19)13-20-12-10-14(16)17/h2-13H2,1H3,(H,18,19)
InChIKeyZXEFNCUFGVNSMI-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.58
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'}

Analyze 3-decyl-4-oxooxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-decyl-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-decyl-4-oxooxane-3-carboxylic acid (CID 106470117) is 3-decyl-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-decyl-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-decyl-4-oxooxane-3-carboxylic acid is CCCCCCCCCCC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-decyl-4-oxooxane-3-carboxylic acid?
The InChIKey is ZXEFNCUFGVNSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-11-16(15(18)19)13-20-12-10-14(16)17/h2-13H2,1H3,(H,18,19).
What are the key properties of 3-decyl-4-oxooxane-3-carboxylic acid?
3-decyl-4-oxooxane-3-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).