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

C25H48O4 — CID 91707822

IUPAC5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C25H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28-24(26)18-17-19-25(27)29-23(4)21-22(2)3/h22-23H,5-21H2,1-4H3
InChIKeyYJYSHVGUZUDLLT-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.38
Rot. Bonds20

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

5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate (PubChem CID 91707822) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate.

Molecular Properties

Compound Name5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
PubChem CID91707822
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C25H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28-24(26)18-17-19-25(27)29-23(4)21-22(2)3/h22-23H,5-21H2,1-4H3
InChIKeyYJYSHVGUZUDLLT-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.38
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

1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
CID 91701966
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-nonanoyloxyhexyl nonanoate
CID 87588182
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate?
The IUPAC name of 5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate (CID 91707822) is 5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate.
What is the SMILES notation for 5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate?
The canonical SMILES for 5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate is CCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)CC(C)C.
What is the InChIKey of 5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate?
The InChIKey is YJYSHVGUZUDLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28-24(26)18-17-19-25(27)29-23(4)21-22(2)3/h22-23H,5-21H2,1-4H3.
What are the key properties of 5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate?
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.38, 20 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-tetradecyl pentanedioate is sourced from PubChem (CID 91707822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).