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

C14H26O4 — CID 91708282

IUPAC5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-6-10-17-12(15)8-7-9-13(16)18-11(2)14(3,4)5/h11H,6-10H2,1-5H3
InChIKeyKBGLBSYAGORVOF-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds7

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

5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate (PubChem CID 91708282) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
PubChem CID91708282
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-6-10-17-12(15)8-7-9-13(16)18-11(2)14(3,4)5/h11H,6-10H2,1-5H3
InChIKeyKBGLBSYAGORVOF-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
CID 91708312
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate
CID 175519831

Frequently Asked Questions

What is the IUPAC name of 5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate?
The IUPAC name of 5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate (CID 91708282) is 5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OC(C)C(C)(C)C.
What is the InChIKey of 5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate?
The InChIKey is KBGLBSYAGORVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-10-17-12(15)8-7-9-13(16)18-11(2)14(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate?
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 7 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-propyl pentanedioate is sourced from PubChem (CID 91708282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).