5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate

C25H40O4 — CID 91707177

IUPAC5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-20-28-24(26)18-15-19-25(27)29-23-17-14-16-22(2)21-23/h14,16-17,21H,3-13,15,18-20H2,1-2H3
InChIKeyXNZIQGMFSVYMIH-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.92
Rot. Bonds17

About 5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate

5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate (PubChem CID 91707177) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
PubChem CID91707177
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-20-28-24(26)18-15-19-25(27)29-23-17-14-16-22(2)21-23/h14,16-17,21H,3-13,15,18-20H2,1-2H3
InChIKeyXNZIQGMFSVYMIH-UHFFFAOYSA-N
XLogP6.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
CID 91704175
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
bis(3-methylphenyl) pentanedioate
CID 70246036
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate?
The IUPAC name of 5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate (CID 91707177) is 5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate.
What is the SMILES notation for 5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate?
The canonical SMILES for 5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate is CCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1.
What is the InChIKey of 5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate?
The InChIKey is XNZIQGMFSVYMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-20-28-24(26)18-15-19-25(27)29-23-17-14-16-22(2)21-23/h14,16-17,21H,3-13,15,18-20H2,1-2H3.
What are the key properties of 5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate?
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate has a molecular weight of 404.59 g/mol, XLogP of 6.92, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate is sourced from PubChem (CID 91707177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).