ditert-butyl 2,3-di(octadecanoyloxy)butanedioate

C48H90O8 — CID 134237477

IUPACditert-butyl 2,3-di(octadecanoyloxy)butanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC(C)(C)C)C(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C48H90O8/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(49)53-43(45(51)55-47(3,4)5)44(46(52)56-48(6,7)8)54-42(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44H,9-40H2,1-8H3
InChIKeyFADLZYRDNVPMTE-UHFFFAOYSA-N
MW795.24 g/mol
LogP14.02
Rot. Bonds37

About ditert-butyl 2,3-di(octadecanoyloxy)butanedioate

ditert-butyl 2,3-di(octadecanoyloxy)butanedioate (PubChem CID 134237477) has the molecular formula C48H90O8 and a molecular weight of 795.24 g/mol. Its IUPAC name is ditert-butyl 2,3-di(octadecanoyloxy)butanedioate.

Molecular Properties

Compound Nameditert-butyl 2,3-di(octadecanoyloxy)butanedioate
PubChem CID134237477
Molecular FormulaC48H90O8
Molecular Weight795.24 g/mol
Exact Mass794.66
IUPAC Nameditert-butyl 2,3-di(octadecanoyloxy)butanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC(C)(C)C)C(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C48H90O8/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(49)53-43(45(51)55-47(3,4)5)44(46(52)56-48(6,7)8)54-42(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44H,9-40H2,1-8H3
InChIKeyFADLZYRDNVPMTE-UHFFFAOYSA-N
XLogP14.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.24
LogP ≤ 514.02
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

ditert-butyl (2R,3R)-2,3-di(octadecanoyloxy)butanedioate
CID 134237478
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
tert-butyl octacosanoate
CID 174872722
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,3-di(octadecanoyloxy)butanedioate?
The IUPAC name of ditert-butyl 2,3-di(octadecanoyloxy)butanedioate (CID 134237477) is ditert-butyl 2,3-di(octadecanoyloxy)butanedioate.
What is the SMILES notation for ditert-butyl 2,3-di(octadecanoyloxy)butanedioate?
The canonical SMILES for ditert-butyl 2,3-di(octadecanoyloxy)butanedioate is CCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC(C)(C)C)C(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,3-di(octadecanoyloxy)butanedioate?
The InChIKey is FADLZYRDNVPMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90O8/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(49)53-43(45(51)55-47(3,4)5)44(46(52)56-48(6,7)8)54-42(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44H,9-40H2,1-8H3.
What are the key properties of ditert-butyl 2,3-di(octadecanoyloxy)butanedioate?
ditert-butyl 2,3-di(octadecanoyloxy)butanedioate has a molecular weight of 795.24 g/mol, XLogP of 14.02, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,3-di(octadecanoyloxy)butanedioate is sourced from PubChem (CID 134237477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).