5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate

C13H24O4 — CID 91718042

IUPAC5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-16-11(14)8-7-9-12(15)17-10(2)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyHTAXXXCFZIOHLA-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds6

About 5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate

5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate (PubChem CID 91718042) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate.

Molecular Properties

Compound Name5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
PubChem CID91718042
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-16-11(14)8-7-9-12(15)17-10(2)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyHTAXXXCFZIOHLA-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
diethyl hexanedioate
CID 160747628
ethyl 6,6-dimethyl-5-oxoheptanoate
CID 22973198
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
CID 91713409
(4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate
CID 141328136
diethyl icosanedioate
CID 5058538
diethyl 2-methyl-3-oxoheptanedioate
CID 121013534
ethyl 5-(2-methylpropanoyloxy)pentanoate
CID 156656720

Frequently Asked Questions

What is the IUPAC name of 5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate?
The IUPAC name of 5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate (CID 91718042) is 5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate.
What is the SMILES notation for 5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate?
The canonical SMILES for 5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate is CCOC(=O)CCCC(=O)OC(C)C(C)(C)C.
What is the InChIKey of 5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate?
The InChIKey is HTAXXXCFZIOHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-16-11(14)8-7-9-12(15)17-10(2)13(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate?
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate is sourced from PubChem (CID 91718042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).