dihexyl octanedioate

C20H38O4 — CID 524365

IUPACdihexyl octanedioate
SMILESCCCCCCOC(=O)CCCCCCC(=O)OCCCCCC
InChIInChI=1S/C20H38O4/c1-3-5-7-13-17-23-19(21)15-11-9-10-12-16-20(22)24-18-14-8-6-4-2/h3-18H2,1-2H3
InChIKeySZHOZZSBXPUVHJ-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.57
Rot. Bonds17

About dihexyl octanedioate

dihexyl octanedioate (PubChem CID 524365) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is dihexyl octanedioate.

Molecular Properties

Compound Namedihexyl octanedioate
PubChem CID524365
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Namedihexyl octanedioate
SMILESCCCCCCOC(=O)CCCCCCC(=O)OCCCCCC
InChIInChI=1S/C20H38O4/c1-3-5-7-13-17-23-19(21)15-11-9-10-12-16-20(22)24-18-14-8-6-4-2/h3-18H2,1-2H3
InChIKeySZHOZZSBXPUVHJ-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 dihexyl octanedioate?
The IUPAC name of dihexyl octanedioate (CID 524365) is dihexyl octanedioate.
What is the SMILES notation for dihexyl octanedioate?
The canonical SMILES for dihexyl octanedioate is CCCCCCOC(=O)CCCCCCC(=O)OCCCCCC.
What is the InChIKey of dihexyl octanedioate?
The InChIKey is SZHOZZSBXPUVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-3-5-7-13-17-23-19(21)15-11-9-10-12-16-20(22)24-18-14-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of dihexyl octanedioate?
dihexyl octanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.57, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl octanedioate is sourced from PubChem (CID 524365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).