5-O-(2-methylpentyl) 1-O-propyl pentanedioate

C14H26O4 — CID 91708244

IUPAC5-O-(2-methylpentyl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OCC(C)CCC
InChIInChI=1S/C14H26O4/c1-4-7-12(3)11-18-14(16)9-6-8-13(15)17-10-5-2/h12H,4-11H2,1-3H3
InChIKeyMPNMNFVOKVDYNY-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds10

About 5-O-(2-methylpentyl) 1-O-propyl pentanedioate

5-O-(2-methylpentyl) 1-O-propyl pentanedioate (PubChem CID 91708244) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-O-(2-methylpentyl) 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpentyl) 1-O-propyl pentanedioate
PubChem CID91708244
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name5-O-(2-methylpentyl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OCC(C)CCC
InChIInChI=1S/C14H26O4/c1-4-7-12(3)11-18-14(16)9-6-8-13(15)17-10-5-2/h12H,4-11H2,1-3H3
InChIKeyMPNMNFVOKVDYNY-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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

bis(2-methylpentyl) heptanedioate
CID 91718408
5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate
CID 91705377
dipropyl 4-methylpentadecanedioate
CID 87116184
dipropyl 4-methylicosanedioate
CID 87117067
2-methylundecyl undecanoate
CID 71429255
2,4-dimethylheptyl dodecanoate
CID 177339662
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
CID 91708312
bis(2-methylnonyl) butanedioate
CID 87342717
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
CID 91702400
propyl 10-methylundecanoate
CID 138489997
2,7-dimethyloctyl butanoate
CID 3024201

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpentyl) 1-O-propyl pentanedioate?
The IUPAC name of 5-O-(2-methylpentyl) 1-O-propyl pentanedioate (CID 91708244) is 5-O-(2-methylpentyl) 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-(2-methylpentyl) 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-(2-methylpentyl) 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OCC(C)CCC.
What is the InChIKey of 5-O-(2-methylpentyl) 1-O-propyl pentanedioate?
The InChIKey is MPNMNFVOKVDYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-7-12(3)11-18-14(16)9-6-8-13(15)17-10-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 5-O-(2-methylpentyl) 1-O-propyl pentanedioate?
5-O-(2-methylpentyl) 1-O-propyl pentanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpentyl) 1-O-propyl pentanedioate is sourced from PubChem (CID 91708244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).