diethyl 2,3-di(octadec-9-enoyloxy)butanedioate

C44H78O8 — CID 123527003

IUPACdiethyl 2,3-di(octadec-9-enoyloxy)butanedioate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C(=O)OCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(=O)OCC
InChIInChI=1S/C44H78O8/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/h21-24,41-42H,5-20,25-38H2,1-4H3
InChIKeyIVFYAZGVXDSERP-UHFFFAOYSA-N
MW735.10 g/mol
LogP12.01
Rot. Bonds37

About diethyl 2,3-di(octadec-9-enoyloxy)butanedioate

diethyl 2,3-di(octadec-9-enoyloxy)butanedioate (PubChem CID 123527003) has the molecular formula C44H78O8 and a molecular weight of 735.10 g/mol. Its IUPAC name is diethyl 2,3-di(octadec-9-enoyloxy)butanedioate.

Molecular Properties

Compound Namediethyl 2,3-di(octadec-9-enoyloxy)butanedioate
PubChem CID123527003
Molecular FormulaC44H78O8
Molecular Weight735.10 g/mol
Exact Mass734.57
IUPAC Namediethyl 2,3-di(octadec-9-enoyloxy)butanedioate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C(=O)OCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(=O)OCC
InChIInChI=1S/C44H78O8/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/h21-24,41-42H,5-20,25-38H2,1-4H3
InChIKeyIVFYAZGVXDSERP-UHFFFAOYSA-N
XLogP12.01
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.10
LogP ≤ 512.01
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate
CID 58096941
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-di(octadec-9-enoyloxy)butanedioate?
The IUPAC name of diethyl 2,3-di(octadec-9-enoyloxy)butanedioate (CID 123527003) is diethyl 2,3-di(octadec-9-enoyloxy)butanedioate.
What is the SMILES notation for diethyl 2,3-di(octadec-9-enoyloxy)butanedioate?
The canonical SMILES for diethyl 2,3-di(octadec-9-enoyloxy)butanedioate is CCCCCCCCC=CCCCCCCCC(=O)OC(C(=O)OCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(=O)OCC.
What is the InChIKey of diethyl 2,3-di(octadec-9-enoyloxy)butanedioate?
The InChIKey is IVFYAZGVXDSERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O8/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/h21-24,41-42H,5-20,25-38H2,1-4H3.
What are the key properties of diethyl 2,3-di(octadec-9-enoyloxy)butanedioate?
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate has a molecular weight of 735.10 g/mol, XLogP of 12.01, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-di(octadec-9-enoyloxy)butanedioate is sourced from PubChem (CID 123527003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).