decyl decanoate

C40H80O4 — CID 158095494

IUPACdecyl decanoate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC.CCCCCCCCCCOC(=O)CCCCCCCCC
InChIInChI=1S/2C20H40O2/c2*1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h2*3-19H2,1-2H3
InChIKeyFOPPTTSDLAVUND-UHFFFAOYSA-N
MW625.08 g/mol
LogP13.62
Rot. Bonds34

About decyl decanoate

decyl decanoate (PubChem CID 158095494) has the molecular formula C40H80O4 and a molecular weight of 625.08 g/mol. Its IUPAC name is decyl decanoate.

Molecular Properties

Compound Namedecyl decanoate
PubChem CID158095494
Molecular FormulaC40H80O4
Molecular Weight625.08 g/mol
Exact Mass624.61
IUPAC Namedecyl decanoate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC.CCCCCCCCCCOC(=O)CCCCCCCCC
InChIInChI=1S/2C20H40O2/c2*1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h2*3-19H2,1-2H3
InChIKeyFOPPTTSDLAVUND-UHFFFAOYSA-N
XLogP13.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze decyl 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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of decyl decanoate?
The IUPAC name of decyl decanoate (CID 158095494) is decyl decanoate.
What is the SMILES notation for decyl decanoate?
The canonical SMILES for decyl decanoate is CCCCCCCCCCOC(=O)CCCCCCCCC.CCCCCCCCCCOC(=O)CCCCCCCCC.
What is the InChIKey of decyl decanoate?
The InChIKey is FOPPTTSDLAVUND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H40O2/c2*1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h2*3-19H2,1-2H3.
What are the key properties of decyl decanoate?
decyl decanoate has a molecular weight of 625.08 g/mol, XLogP of 13.62, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl decanoate is sourced from PubChem (CID 158095494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).