1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate

C22H42O5 — CID 91706113

IUPAC1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C22H42O5/c1-6-7-8-9-10-11-12-13-17-25-20(23)15-14-16-21(24)27-19(2)18-26-22(3,4)5/h19H,6-18H2,1-5H3
InChIKeyCLCOHYCVAGMTKE-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.59
Rot. Bonds16

About 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate

1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate (PubChem CID 91706113) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate.

Molecular Properties

Compound Name1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate
PubChem CID91706113
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C22H42O5/c1-6-7-8-9-10-11-12-13-17-25-20(23)15-14-16-21(24)27-19(2)18-26-22(3,4)5/h19H,6-18H2,1-5H3
InChIKeyCLCOHYCVAGMTKE-UHFFFAOYSA-N
XLogP5.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 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

1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate
CID 91693532
5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate
CID 91706161
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate?
The IUPAC name of 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate (CID 91706113) is 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate.
What is the SMILES notation for 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate?
The canonical SMILES for 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate is CCCCCCCCCCOC(=O)CCCC(=O)OC(C)COC(C)(C)C.
What is the InChIKey of 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate?
The InChIKey is CLCOHYCVAGMTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-6-7-8-9-10-11-12-13-17-25-20(23)15-14-16-21(24)27-19(2)18-26-22(3,4)5/h19H,6-18H2,1-5H3.
What are the key properties of 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate?
1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate has a molecular weight of 386.57 g/mol, XLogP of 5.59, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate is sourced from PubChem (CID 91706113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).