12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid

C25H46O6 — CID 118033576

IUPAC12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
SMILESCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C25H46O6/c1-2-24(28)30-21-17-13-9-5-6-10-14-18-22-31-25(29)20-16-12-8-4-3-7-11-15-19-23(26)27/h2-22H2,1H3,(H,26,27)
InChIKeyOAQGAXYZXWPHBQ-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.59
Rot. Bonds23

About 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid

12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid (PubChem CID 118033576) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid.

Molecular Properties

Compound Name12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
PubChem CID118033576
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
SMILESCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C25H46O6/c1-2-24(28)30-21-17-13-9-5-6-10-14-18-22-31-25(29)20-16-12-8-4-3-7-11-15-19-23(26)27/h2-22H2,1H3,(H,26,27)
InChIKeyOAQGAXYZXWPHBQ-UHFFFAOYSA-N
XLogP6.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic 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

18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
21-tetradecanoyloxyhenicosanoic acid
CID 170564306
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001
12-nonoxy-12-oxododecanoic acid
CID 156769757

Frequently Asked Questions

What is the IUPAC name of 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid?
The IUPAC name of 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid (CID 118033576) is 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid.
What is the SMILES notation for 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid?
The canonical SMILES for 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid is CCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid?
The InChIKey is OAQGAXYZXWPHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6/c1-2-24(28)30-21-17-13-9-5-6-10-14-18-22-31-25(29)20-16-12-8-4-3-7-11-15-19-23(26)27/h2-22H2,1H3,(H,26,27).
What are the key properties of 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid?
12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid has a molecular weight of 442.64 g/mol, XLogP of 6.59, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid is sourced from PubChem (CID 118033576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).