2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid

C19H34O4 — CID 138756216

IUPAC2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid
SMILESCC1C(=O)OC(CCCCCCCCCC(C)(C)C)C1C(=O)O
InChIInChI=1S/C19H34O4/c1-14-16(17(20)21)15(23-18(14)22)12-10-8-6-5-7-9-11-13-19(2,3)4/h14-16H,5-13H2,1-4H3,(H,20,21)
InChIKeyNRFWTRPHJATQOB-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.81
Rot. Bonds10

About 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid

2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid (PubChem CID 138756216) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid
PubChem CID138756216
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid
SMILESCC1C(=O)OC(CCCCCCCCCC(C)(C)C)C1C(=O)O
InChIInChI=1S/C19H34O4/c1-14-16(17(20)21)15(23-18(14)22)12-10-8-6-5-7-9-11-13-19(2,3)4/h14-16H,5-13H2,1-4H3,(H,20,21)
InChIKeyNRFWTRPHJATQOB-UHFFFAOYSA-N
XLogP4.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-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 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid (CID 138756216) is 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid is CC1C(=O)OC(CCCCCCCCCC(C)(C)C)C1C(=O)O.
What is the InChIKey of 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is NRFWTRPHJATQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-14-16(17(20)21)15(23-18(14)22)12-10-8-6-5-7-9-11-13-19(2,3)4/h14-16H,5-13H2,1-4H3,(H,20,21).
What are the key properties of 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid?
2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 326.48 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethylundecyl)-4-methyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 138756216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).