diethyl 2,3-di(octadecanoyloxy)butanedioate

C44H82O8 — CID 134237476

IUPACdiethyl 2,3-di(octadecanoyloxy)butanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OCC)C(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C44H82O8/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(45)51-41(43(47)49-7-3)42(44(48)50-8-4)52-40(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h41-42H,5-38H2,1-4H3
InChIKeyIIBVYYWJSQRHKB-UHFFFAOYSA-N
MW739.13 g/mol
LogP12.46
Rot. Bonds39

About diethyl 2,3-di(octadecanoyloxy)butanedioate

diethyl 2,3-di(octadecanoyloxy)butanedioate (PubChem CID 134237476) has the molecular formula C44H82O8 and a molecular weight of 739.13 g/mol. Its IUPAC name is diethyl 2,3-di(octadecanoyloxy)butanedioate.

Molecular Properties

Compound Namediethyl 2,3-di(octadecanoyloxy)butanedioate
PubChem CID134237476
Molecular FormulaC44H82O8
Molecular Weight739.13 g/mol
Exact Mass738.60
IUPAC Namediethyl 2,3-di(octadecanoyloxy)butanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OCC)C(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C44H82O8/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(45)51-41(43(47)49-7-3)42(44(48)50-8-4)52-40(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h41-42H,5-38H2,1-4H3
InChIKeyIIBVYYWJSQRHKB-UHFFFAOYSA-N
XLogP12.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.13
LogP ≤ 512.46
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

(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
CID 130432169
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate
CID 88565316
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
ditert-butyl (2R,3R)-2,3-di(octadecanoyloxy)butanedioate
CID 134237478
ditert-butyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237477
pentakis(ethyl octanoate);hexane
CID 173194775
CID 87572227
CID 87572227
ethyl tetradecanoate
CID 89052756
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-di(octadecanoyloxy)butanedioate?
The IUPAC name of diethyl 2,3-di(octadecanoyloxy)butanedioate (CID 134237476) is diethyl 2,3-di(octadecanoyloxy)butanedioate.
What is the SMILES notation for diethyl 2,3-di(octadecanoyloxy)butanedioate?
The canonical SMILES for diethyl 2,3-di(octadecanoyloxy)butanedioate is CCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OCC)C(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of diethyl 2,3-di(octadecanoyloxy)butanedioate?
The InChIKey is IIBVYYWJSQRHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O8/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(45)51-41(43(47)49-7-3)42(44(48)50-8-4)52-40(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h41-42H,5-38H2,1-4H3.
What are the key properties of diethyl 2,3-di(octadecanoyloxy)butanedioate?
diethyl 2,3-di(octadecanoyloxy)butanedioate has a molecular weight of 739.13 g/mol, XLogP of 12.46, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-di(octadecanoyloxy)butanedioate is sourced from PubChem (CID 134237476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).