diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate

C44H82O8 — CID 134229385

IUPACdiethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)OCC)C(O)(C(=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)43(49,41(47)51-7-3)44(50,42(48)52-8-4)40(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h49-50H,5-38H2,1-4H3
InChIKeyGMAYKHGDMBFTCE-UHFFFAOYSA-N
MW739.13 g/mol
LogP11.24
Rot. Bonds39

About diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate

diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate (PubChem CID 134229385) has the molecular formula C44H82O8 and a molecular weight of 739.13 g/mol. Its IUPAC name is diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate.

Molecular Properties

Compound Namediethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate
PubChem CID134229385
Molecular FormulaC44H82O8
Molecular Weight739.13 g/mol
Exact Mass738.60
IUPAC Namediethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)OCC)C(O)(C(=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)43(49,41(47)51-7-3)44(50,42(48)52-8-4)40(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h49-50H,5-38H2,1-4H3
InChIKeyGMAYKHGDMBFTCE-UHFFFAOYSA-N
XLogP11.24
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.13
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
ethyl undecanoate
CID 12327
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate
CID 10894429

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate?
The IUPAC name of diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate (CID 134229385) is diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate.
What is the SMILES notation for diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate?
The canonical SMILES for diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate is CCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)OCC)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate?
The InChIKey is GMAYKHGDMBFTCE-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)43(49,41(47)51-7-3)44(50,42(48)52-8-4)40(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h49-50H,5-38H2,1-4H3.
What are the key properties of diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate?
diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate has a molecular weight of 739.13 g/mol, XLogP of 11.24, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate is sourced from PubChem (CID 134229385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).