5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate

C25H48O4 — CID 91706147

IUPAC5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C25H48O4/c1-6-7-8-9-10-11-12-13-14-15-16-20-28-23(26)18-17-19-24(27)29-25(21(2)3)22(4)5/h21-22,25H,6-20H2,1-5H3
InChIKeyUFKOQBJZELHYPZ-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.23
Rot. Bonds19

About 5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate

5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate (PubChem CID 91706147) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
PubChem CID91706147
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C25H48O4/c1-6-7-8-9-10-11-12-13-14-15-16-20-28-23(26)18-17-19-24(27)29-25(21(2)3)22(4)5/h21-22,25H,6-20H2,1-5H3
InChIKeyUFKOQBJZELHYPZ-UHFFFAOYSA-N
XLogP7.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate
CID 91701628
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
2,4-dimethylpentan-3-yl decanoate
CID 58052157
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
azane;2,3-dimethylbutane;dodecyl octadecanoate
CID 134501385

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate?
The IUPAC name of 5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate (CID 91706147) is 5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate.
What is the SMILES notation for 5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate?
The canonical SMILES for 5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate is CCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate?
The InChIKey is UFKOQBJZELHYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-6-7-8-9-10-11-12-13-14-15-16-20-28-23(26)18-17-19-24(27)29-25(21(2)3)22(4)5/h21-22,25H,6-20H2,1-5H3.
What are the key properties of 5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate?
5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.23, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate is sourced from PubChem (CID 91706147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).