5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate

C15H28O4 — CID 91708312

IUPAC5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)CCC(C)C
InChIInChI=1S/C15H28O4/c1-5-11-18-14(16)7-6-8-15(17)19-13(4)10-9-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyMZNHUCFYAWNNGL-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds10

About 5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate

5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate (PubChem CID 91708312) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
PubChem CID91708312
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)CCC(C)C
InChIInChI=1S/C15H28O4/c1-5-11-18-14(16)7-6-8-15(17)19-13(4)10-9-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyMZNHUCFYAWNNGL-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
5-O-heptan-2-yl 1-O-(4-methylpentyl) pentanedioate
CID 91706913
4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate
CID 91710549
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
5-hexanoyloxyhexyl hexanoate
CID 102240365
4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate
CID 91710544
propyl 10-methylundecanoate
CID 138489997
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854

Frequently Asked Questions

What is the IUPAC name of 5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate?
The IUPAC name of 5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate (CID 91708312) is 5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OC(C)CCC(C)C.
What is the InChIKey of 5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate?
The InChIKey is MZNHUCFYAWNNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-11-18-14(16)7-6-8-15(17)19-13(4)10-9-12(2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate?
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate is sourced from PubChem (CID 91708312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).