4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate

C14H26O4 — CID 59660279

IUPAC4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
SMILESCC(C)(C)CCOC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H26O4/c1-13(2,3)9-10-17-11(15)7-8-12(16)18-14(4,5)6/h7-10H2,1-6H3
InChIKeyJXAIKBNSQMLERP-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds5

About 4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate

4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate (PubChem CID 59660279) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
PubChem CID59660279
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
SMILESCC(C)(C)CCOC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H26O4/c1-13(2,3)9-10-17-11(15)7-8-12(16)18-14(4,5)6/h7-10H2,1-6H3
InChIKeyJXAIKBNSQMLERP-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
3,3-dimethylbutyl 3-(tert-butylamino)propanoate
CID 66224635
3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid
CID 91015987
4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
CID 121288895
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate
CID 59730700
ditert-butyl pentanedioate
CID 3016405
tert-butyl 2-[2-(3,3-dimethylbutoxy)ethoxy]acetate
CID 176640180
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate (CID 59660279) is 4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate is CC(C)(C)CCOC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate?
The InChIKey is JXAIKBNSQMLERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-13(2,3)9-10-17-11(15)7-8-12(16)18-14(4,5)6/h7-10H2,1-6H3.
What are the key properties of 4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate?
4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate is sourced from PubChem (CID 59660279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).