6-O-hexadecyl 1-O-octyl hexanedioate

C30H58O4 — CID 19751184

IUPAC6-O-hexadecyl 1-O-octyl hexanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C30H58O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-34-30(32)26-22-21-25-29(31)33-27-23-19-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyYZLIPWHEZOWKMM-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.48
Rot. Bonds27

About 6-O-hexadecyl 1-O-octyl hexanedioate

6-O-hexadecyl 1-O-octyl hexanedioate (PubChem CID 19751184) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 6-O-hexadecyl 1-O-octyl hexanedioate.

Molecular Properties

Compound Name6-O-hexadecyl 1-O-octyl hexanedioate
PubChem CID19751184
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name6-O-hexadecyl 1-O-octyl hexanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C30H58O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-34-30(32)26-22-21-25-29(31)33-27-23-19-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyYZLIPWHEZOWKMM-UHFFFAOYSA-N
XLogP9.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-O-hexadecyl 1-O-octyl hexanedioate 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 6-O-hexadecyl 1-O-octyl hexanedioate?
The IUPAC name of 6-O-hexadecyl 1-O-octyl hexanedioate (CID 19751184) is 6-O-hexadecyl 1-O-octyl hexanedioate.
What is the SMILES notation for 6-O-hexadecyl 1-O-octyl hexanedioate?
The canonical SMILES for 6-O-hexadecyl 1-O-octyl hexanedioate is CCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.
What is the InChIKey of 6-O-hexadecyl 1-O-octyl hexanedioate?
The InChIKey is YZLIPWHEZOWKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-34-30(32)26-22-21-25-29(31)33-27-23-19-10-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of 6-O-hexadecyl 1-O-octyl hexanedioate?
6-O-hexadecyl 1-O-octyl hexanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.48, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-hexadecyl 1-O-octyl hexanedioate is sourced from PubChem (CID 19751184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).