dioctyl 4-ethyloctadecanedioate

C36H70O4 — CID 87117289

IUPACdioctyl 4-ethyloctadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCC(CC)CCC(=O)OCCCCCCCC
InChIInChI=1S/C36H70O4/c1-4-7-9-11-22-26-32-39-35(37)29-25-21-19-17-15-13-14-16-18-20-24-28-34(6-3)30-31-36(38)40-33-27-23-12-10-8-5-2/h34H,4-33H2,1-3H3
InChIKeyFKCRFCHQUJQMSG-UHFFFAOYSA-N
MW566.95 g/mol
LogP11.67
Rot. Bonds32

About dioctyl 4-ethyloctadecanedioate

dioctyl 4-ethyloctadecanedioate (PubChem CID 87117289) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is dioctyl 4-ethyloctadecanedioate.

Molecular Properties

Compound Namedioctyl 4-ethyloctadecanedioate
PubChem CID87117289
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Namedioctyl 4-ethyloctadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCC(CC)CCC(=O)OCCCCCCCC
InChIInChI=1S/C36H70O4/c1-4-7-9-11-22-26-32-39-35(37)29-25-21-19-17-15-13-14-16-18-20-24-28-34(6-3)30-31-36(38)40-33-27-23-12-10-8-5-2/h34H,4-33H2,1-3H3
InChIKeyFKCRFCHQUJQMSG-UHFFFAOYSA-N
XLogP11.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 511.67
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

7-ethylhexadecyl hexanoate
CID 141147025
bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate
CID 89462623
dioctyl 3-ethyltridecanedioate
CID 87117223
bis(6-methylheptyl) 4-ethyltridecanedioate
CID 87116324
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594
4-butanoyloxybutyl 4-ethyloctanoate
CID 176849510
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
dibutyl 3-ethyltridecanedioate
CID 87116234
2-propan-2-yloxyethyl 4-ethyloctadecanoate
CID 166965174

Frequently Asked Questions

What is the IUPAC name of dioctyl 4-ethyloctadecanedioate?
The IUPAC name of dioctyl 4-ethyloctadecanedioate (CID 87117289) is dioctyl 4-ethyloctadecanedioate.
What is the SMILES notation for dioctyl 4-ethyloctadecanedioate?
The canonical SMILES for dioctyl 4-ethyloctadecanedioate is CCCCCCCCOC(=O)CCCCCCCCCCCCCC(CC)CCC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 4-ethyloctadecanedioate?
The InChIKey is FKCRFCHQUJQMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-4-7-9-11-22-26-32-39-35(37)29-25-21-19-17-15-13-14-16-18-20-24-28-34(6-3)30-31-36(38)40-33-27-23-12-10-8-5-2/h34H,4-33H2,1-3H3.
What are the key properties of dioctyl 4-ethyloctadecanedioate?
dioctyl 4-ethyloctadecanedioate has a molecular weight of 566.95 g/mol, XLogP of 11.67, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 4-ethyloctadecanedioate is sourced from PubChem (CID 87117289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).