5-O-octan-2-yl 1-O-octyl pentanedioate

C21H40O4 — CID 91706142

IUPAC5-O-octan-2-yl 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C21H40O4/c1-4-6-8-10-11-13-18-24-20(22)16-14-17-21(23)25-19(3)15-12-9-7-5-2/h19H,4-18H2,1-3H3
InChIKeyJBXDFMJIVQMMNI-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.96
Rot. Bonds17

About 5-O-octan-2-yl 1-O-octyl pentanedioate

5-O-octan-2-yl 1-O-octyl pentanedioate (PubChem CID 91706142) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 5-O-octan-2-yl 1-O-octyl pentanedioate.

Molecular Properties

Compound Name5-O-octan-2-yl 1-O-octyl pentanedioate
PubChem CID91706142
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name5-O-octan-2-yl 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C21H40O4/c1-4-6-8-10-11-13-18-24-20(22)16-14-17-21(23)25-19(3)15-12-9-7-5-2/h19H,4-18H2,1-3H3
InChIKeyJBXDFMJIVQMMNI-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-octan-2-yl 1-O-octyl 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

5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
5-hexanoyloxyhexyl hexanoate
CID 102240365
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
5-O-heptan-2-yl 1-O-(4-methylpentyl) pentanedioate
CID 91706913
dioctan-2-yl pentanedioate
CID 71404705

Frequently Asked Questions

What is the IUPAC name of 5-O-octan-2-yl 1-O-octyl pentanedioate?
The IUPAC name of 5-O-octan-2-yl 1-O-octyl pentanedioate (CID 91706142) is 5-O-octan-2-yl 1-O-octyl pentanedioate.
What is the SMILES notation for 5-O-octan-2-yl 1-O-octyl pentanedioate?
The canonical SMILES for 5-O-octan-2-yl 1-O-octyl pentanedioate is CCCCCCCCOC(=O)CCCC(=O)OC(C)CCCCCC.
What is the InChIKey of 5-O-octan-2-yl 1-O-octyl pentanedioate?
The InChIKey is JBXDFMJIVQMMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-6-8-10-11-13-18-24-20(22)16-14-17-21(23)25-19(3)15-12-9-7-5-2/h19H,4-18H2,1-3H3.
What are the key properties of 5-O-octan-2-yl 1-O-octyl pentanedioate?
5-O-octan-2-yl 1-O-octyl pentanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.96, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-octan-2-yl 1-O-octyl pentanedioate is sourced from PubChem (CID 91706142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).