20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate

C26H49ClO4 — CID 177224881

IUPAC20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate
SMILESCC(Cl)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C26H49ClO4/c1-23(27)30-24(28)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-25(29)31-26(2,3)4/h23H,5-22H2,1-4H3
InChIKeyDSCDKBHATGTIHM-UHFFFAOYSA-N
MW461.13 g/mol
LogP8.48
Rot. Bonds20

About 20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate

20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate (PubChem CID 177224881) has the molecular formula C26H49ClO4 and a molecular weight of 461.13 g/mol. Its IUPAC name is 20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate.

Molecular Properties

Compound Name20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate
PubChem CID177224881
Molecular FormulaC26H49ClO4
Molecular Weight461.13 g/mol
Exact Mass460.33
IUPAC Name20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate
SMILESCC(Cl)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C26H49ClO4/c1-23(27)30-24(28)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-25(29)31-26(2,3)4/h23H,5-22H2,1-4H3
InChIKeyDSCDKBHATGTIHM-UHFFFAOYSA-N
XLogP8.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.13
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl decanoate;hydrobromide
CID 172791977
ditert-butyl pentanedioate
CID 3016405
20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
CID 177226056
tert-butyl 11-propan-2-ylsulfanylundecanoate
CID 164916233
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate
CID 68522837
tert-butyl 8-fluorooctanoate
CID 155896225
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654

Frequently Asked Questions

What is the IUPAC name of 20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate?
The IUPAC name of 20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate (CID 177224881) is 20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate.
What is the SMILES notation for 20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate?
The canonical SMILES for 20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate is CC(Cl)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of 20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate?
The InChIKey is DSCDKBHATGTIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49ClO4/c1-23(27)30-24(28)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-25(29)31-26(2,3)4/h23H,5-22H2,1-4H3.
What are the key properties of 20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate?
20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate has a molecular weight of 461.13 g/mol, XLogP of 8.48, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate is sourced from PubChem (CID 177224881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).