1-decanoyloxybutyl decanoate

C24H46O4 — CID 141030652

IUPAC1-decanoyloxybutyl decanoate
SMILESCCCCCCCCCC(=O)OC(CCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C24H46O4/c1-4-7-9-11-13-15-17-20-22(25)27-24(19-6-3)28-23(26)21-18-16-14-12-10-8-5-2/h24H,4-21H2,1-3H3
InChIKeyZCMHLQMTKVDHEG-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.48
Rot. Bonds20

About 1-decanoyloxybutyl decanoate

1-decanoyloxybutyl decanoate (PubChem CID 141030652) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-decanoyloxybutyl decanoate.

Molecular Properties

Compound Name1-decanoyloxybutyl decanoate
PubChem CID141030652
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name1-decanoyloxybutyl decanoate
SMILESCCCCCCCCCC(=O)OC(CCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C24H46O4/c1-4-7-9-11-13-15-17-20-22(25)27-24(19-6-3)28-23(26)21-18-16-14-12-10-8-5-2/h24H,4-21H2,1-3H3
InChIKeyZCMHLQMTKVDHEG-UHFFFAOYSA-N
XLogP7.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-decanoyloxybutyl 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-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-acetyloxybutyl hexanoate
CID 57134714
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538
1-acetyloxydecyl heptanoate
CID 87914473
1-ethoxybutyl hexanoate
CID 87361313
5-decanoyloxyoctan-4-yl decanoate
CID 140526612

Frequently Asked Questions

What is the IUPAC name of 1-decanoyloxybutyl decanoate?
The IUPAC name of 1-decanoyloxybutyl decanoate (CID 141030652) is 1-decanoyloxybutyl decanoate.
What is the SMILES notation for 1-decanoyloxybutyl decanoate?
The canonical SMILES for 1-decanoyloxybutyl decanoate is CCCCCCCCCC(=O)OC(CCC)OC(=O)CCCCCCCCC.
What is the InChIKey of 1-decanoyloxybutyl decanoate?
The InChIKey is ZCMHLQMTKVDHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-7-9-11-13-15-17-20-22(25)27-24(19-6-3)28-23(26)21-18-16-14-12-10-8-5-2/h24H,4-21H2,1-3H3.
What are the key properties of 1-decanoyloxybutyl decanoate?
1-decanoyloxybutyl decanoate has a molecular weight of 398.63 g/mol, XLogP of 7.48, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decanoyloxybutyl decanoate is sourced from PubChem (CID 141030652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).