5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate

C14H26O4 — CID 91708247

IUPAC5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C14H26O4/c1-5-9-17-13(15)7-6-8-14(16)18-12(4)10-11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyLNDMUOYXOCKIMC-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds9

About 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate

5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate (PubChem CID 91708247) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
PubChem CID91708247
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C14H26O4/c1-5-9-17-13(15)7-6-8-14(16)18-12(4)10-11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyLNDMUOYXOCKIMC-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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

Analyze 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
CID 91708312
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
CID 91701966
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
5-O-heptan-2-yl 1-O-(4-methylpentyl) pentanedioate
CID 91706913
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate?
The IUPAC name of 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate (CID 91708247) is 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OC(C)CC(C)C.
What is the InChIKey of 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate?
The InChIKey is LNDMUOYXOCKIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-9-17-13(15)7-6-8-14(16)18-12(4)10-11(2)3/h11-12H,5-10H2,1-4H3.
What are the key properties of 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate?
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate is sourced from PubChem (CID 91708247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).