dioctyl hexanedioate

C44H84O8 — CID 161382548

IUPACdioctyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/2C22H42O4/c2*1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h2*3-20H2,1-2H3
InChIKeyVRXGBERVVCUOQF-UHFFFAOYSA-N
MW741.15 g/mol
LogP12.71
Rot. Bonds38

About dioctyl hexanedioate

dioctyl hexanedioate (PubChem CID 161382548) has the molecular formula C44H84O8 and a molecular weight of 741.15 g/mol. Its IUPAC name is dioctyl hexanedioate.

Molecular Properties

Compound Namedioctyl hexanedioate
PubChem CID161382548
Molecular FormulaC44H84O8
Molecular Weight741.15 g/mol
Exact Mass740.62
IUPAC Namedioctyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/2C22H42O4/c2*1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h2*3-20H2,1-2H3
InChIKeyVRXGBERVVCUOQF-UHFFFAOYSA-N
XLogP12.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.15
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
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
dotriacontyl octadecanoate
CID 175696466

Frequently Asked Questions

What is the IUPAC name of dioctyl hexanedioate?
The IUPAC name of dioctyl hexanedioate (CID 161382548) is dioctyl hexanedioate.
What is the SMILES notation for dioctyl hexanedioate?
The canonical SMILES for dioctyl hexanedioate is CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl hexanedioate?
The InChIKey is VRXGBERVVCUOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H42O4/c2*1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h2*3-20H2,1-2H3.
What are the key properties of dioctyl hexanedioate?
dioctyl hexanedioate has a molecular weight of 741.15 g/mol, XLogP of 12.71, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl hexanedioate is sourced from PubChem (CID 161382548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).