4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid

C23H42O6 — CID 155978770

IUPAC4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid
SMILESCCCCCCCCCCCCC(=O)OC(C(C)C)C(OC(=O)C(C)C)C(=O)O
InChIInChI=1S/C23H42O6/c1-6-7-8-9-10-11-12-13-14-15-16-19(24)28-20(17(2)3)21(22(25)26)29-23(27)18(4)5/h17-18,20-21H,6-16H2,1-5H3,(H,25,26)
InChIKeyQVTOBKKXKURYPY-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.52
Rot. Bonds17

About 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid

4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid (PubChem CID 155978770) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid
PubChem CID155978770
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid
SMILESCCCCCCCCCCCCC(=O)OC(C(C)C)C(OC(=O)C(C)C)C(=O)O
InChIInChI=1S/C23H42O6/c1-6-7-8-9-10-11-12-13-14-15-16-19(24)28-20(17(2)3)21(22(25)26)29-23(27)18(4)5/h17-18,20-21H,6-16H2,1-5H3,(H,25,26)
InChIKeyQVTOBKKXKURYPY-UHFFFAOYSA-N
XLogP5.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid
CID 171337467
(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid
CID 102429529
(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
CID 101204568
2,4-dimethylpentan-3-yl decanoate
CID 58052157
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
CID 91706147
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
Sodium stearoyllactate
CID 87913841
CID 172683559
CID 172683559
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
3-methylbutan-2-yl icosanoate
CID 58052123

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid?
The IUPAC name of 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid (CID 155978770) is 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid.
What is the SMILES notation for 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid?
The canonical SMILES for 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid is CCCCCCCCCCCCC(=O)OC(C(C)C)C(OC(=O)C(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid?
The InChIKey is QVTOBKKXKURYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-6-7-8-9-10-11-12-13-14-15-16-19(24)28-20(17(2)3)21(22(25)26)29-23(27)18(4)5/h17-18,20-21H,6-16H2,1-5H3,(H,25,26).
What are the key properties of 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid?
4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid has a molecular weight of 414.58 g/mol, XLogP of 5.52, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid is sourced from PubChem (CID 155978770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).