(1-decanoyloxy-2-oxopropyl) decanoate

C23H42O5 — CID 87879463

IUPAC(1-decanoyloxy-2-oxopropyl) decanoate
SMILESCCCCCCCCCC(=O)OC(OC(=O)CCCCCCCCC)C(C)=O
InChIInChI=1S/C23H42O5/c1-4-6-8-10-12-14-16-18-21(25)27-23(20(3)24)28-22(26)19-17-15-13-11-9-7-5-2/h23H,4-19H2,1-3H3
InChIKeyKBASEPKMXXNUEJ-UHFFFAOYSA-N
MW398.58 g/mol
LogP6.27
Rot. Bonds19

About (1-decanoyloxy-2-oxopropyl) decanoate

(1-decanoyloxy-2-oxopropyl) decanoate (PubChem CID 87879463) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is (1-decanoyloxy-2-oxopropyl) decanoate.

Molecular Properties

Compound Name(1-decanoyloxy-2-oxopropyl) decanoate
PubChem CID87879463
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name(1-decanoyloxy-2-oxopropyl) decanoate
SMILESCCCCCCCCCC(=O)OC(OC(=O)CCCCCCCCC)C(C)=O
InChIInChI=1S/C23H42O5/c1-4-6-8-10-12-14-16-18-21(25)27-23(20(3)24)28-22(26)19-17-15-13-11-9-7-5-2/h23H,4-19H2,1-3H3
InChIKeyKBASEPKMXXNUEJ-UHFFFAOYSA-N
XLogP6.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1-decanoyloxy-2-oxopropyl) decanoate 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

(1-hydroxy-2-oxopropyl) decanoate
CID 173472783
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
dihydroxymethyl nonanoate
CID 118275765
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-hydroxyethyl hexadecanoate
CID 87454687
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
azane;dihydroxymethyl octadecanoate
CID 174373244

Frequently Asked Questions

What is the IUPAC name of (1-decanoyloxy-2-oxopropyl) decanoate?
The IUPAC name of (1-decanoyloxy-2-oxopropyl) decanoate (CID 87879463) is (1-decanoyloxy-2-oxopropyl) decanoate.
What is the SMILES notation for (1-decanoyloxy-2-oxopropyl) decanoate?
The canonical SMILES for (1-decanoyloxy-2-oxopropyl) decanoate is CCCCCCCCCC(=O)OC(OC(=O)CCCCCCCCC)C(C)=O.
What is the InChIKey of (1-decanoyloxy-2-oxopropyl) decanoate?
The InChIKey is KBASEPKMXXNUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-4-6-8-10-12-14-16-18-21(25)27-23(20(3)24)28-22(26)19-17-15-13-11-9-7-5-2/h23H,4-19H2,1-3H3.
What are the key properties of (1-decanoyloxy-2-oxopropyl) decanoate?
(1-decanoyloxy-2-oxopropyl) decanoate has a molecular weight of 398.58 g/mol, XLogP of 6.27, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-decanoyloxy-2-oxopropyl) decanoate is sourced from PubChem (CID 87879463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).