5-O-tert-butyl 1-O-methyl pentanedioate

C10H18O4 — CID 13202485

IUPAC5-O-tert-butyl 1-O-methyl pentanedioate
SMILESCOC(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4/c1-10(2,3)14-9(12)7-5-6-8(11)13-4/h5-7H2,1-4H3
InChIKeyZNMUHPHODGHQOX-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.67
Rot. Bonds4

About 5-O-tert-butyl 1-O-methyl pentanedioate

5-O-tert-butyl 1-O-methyl pentanedioate (PubChem CID 13202485) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl pentanedioate
PubChem CID13202485
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name5-O-tert-butyl 1-O-methyl pentanedioate
SMILESCOC(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4/c1-10(2,3)14-9(12)7-5-6-8(11)13-4/h5-7H2,1-4H3
InChIKeyZNMUHPHODGHQOX-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl glutarate
CID 13163
Diisobutyl Glutarate
CID 117054
Dibutyl glutarate
CID 81101
5-(Tert-butoxy)-5-oxopentanoic acid
CID 11424021
Dimethyl 2,4-dimethylpentanedioate
CID 137437
Diethyl 2,4-dimethylpentanedioate
CID 261498
Dibutyl 3-methylpentanedioate
CID 41695
Diisopropyl glutarate
CID 96330
Pentanedioic acid, ethyl methyl ester
CID 533712
Diethyl 2-methylglutarate
CID 86764
Tert-butyl 5-oxopentanoate
CID 10821075
Dipropyl glutarate
CID 74407

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl pentanedioate (CID 13202485) is 5-O-tert-butyl 1-O-methyl pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl pentanedioate is COC(=O)CCCC(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl pentanedioate?
The InChIKey is ZNMUHPHODGHQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2,3)14-9(12)7-5-6-8(11)13-4/h5-7H2,1-4H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl pentanedioate?
5-O-tert-butyl 1-O-methyl pentanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl pentanedioate is sourced from PubChem (CID 13202485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).