bis(2-tetradecanoyloxyethyl) decanedioate

C42H78O8 — CID 176638413

IUPACbis(2-tetradecanoyloxyethyl) decanedioate
SMILESCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C42H78O8/c1-3-5-7-9-11-13-15-17-19-23-27-31-39(43)47-35-37-49-41(45)33-29-25-21-22-26-30-34-42(46)50-38-36-48-40(44)32-28-24-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChIKeySWZJAMQCSWKQGG-UHFFFAOYSA-N
MW711.08 g/mol
LogP11.68
Rot. Bonds39

About bis(2-tetradecanoyloxyethyl) decanedioate

bis(2-tetradecanoyloxyethyl) decanedioate (PubChem CID 176638413) has the molecular formula C42H78O8 and a molecular weight of 711.08 g/mol. Its IUPAC name is bis(2-tetradecanoyloxyethyl) decanedioate.

Molecular Properties

Compound Namebis(2-tetradecanoyloxyethyl) decanedioate
PubChem CID176638413
Molecular FormulaC42H78O8
Molecular Weight711.08 g/mol
Exact Mass710.57
IUPAC Namebis(2-tetradecanoyloxyethyl) decanedioate
SMILESCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C42H78O8/c1-3-5-7-9-11-13-15-17-19-23-27-31-39(43)47-35-37-49-41(45)33-29-25-21-22-26-30-34-42(46)50-38-36-48-40(44)32-28-24-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChIKeySWZJAMQCSWKQGG-UHFFFAOYSA-N
XLogP11.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.08
LogP ≤ 511.68
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

2-henicosanoyloxyethyl henicosanoate
CID 54483902
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
2-methoxyethyl octanoate
CID 14009347
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404
hexyl hexanoate;octyl octanoate
CID 174373592

Frequently Asked Questions

What is the IUPAC name of bis(2-tetradecanoyloxyethyl) decanedioate?
The IUPAC name of bis(2-tetradecanoyloxyethyl) decanedioate (CID 176638413) is bis(2-tetradecanoyloxyethyl) decanedioate.
What is the SMILES notation for bis(2-tetradecanoyloxyethyl) decanedioate?
The canonical SMILES for bis(2-tetradecanoyloxyethyl) decanedioate is CCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCC.
What is the InChIKey of bis(2-tetradecanoyloxyethyl) decanedioate?
The InChIKey is SWZJAMQCSWKQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O8/c1-3-5-7-9-11-13-15-17-19-23-27-31-39(43)47-35-37-49-41(45)33-29-25-21-22-26-30-34-42(46)50-38-36-48-40(44)32-28-24-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3.
What are the key properties of bis(2-tetradecanoyloxyethyl) decanedioate?
bis(2-tetradecanoyloxyethyl) decanedioate has a molecular weight of 711.08 g/mol, XLogP of 11.68, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tetradecanoyloxyethyl) decanedioate is sourced from PubChem (CID 176638413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).