5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate

C27H44O4 — CID 91707946

IUPAC5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccccc1CCC
InChIInChI=1S/C27H44O4/c1-3-5-6-7-8-9-10-11-12-13-16-23-30-26(28)21-17-22-27(29)31-25-20-15-14-19-24(25)18-4-2/h14-15,19-20H,3-13,16-18,21-23H2,1-2H3
InChIKeyUFGNVJRWRKIQOL-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.57
Rot. Bonds19

About 5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate

5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate (PubChem CID 91707946) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
PubChem CID91707946
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccccc1CCC
InChIInChI=1S/C27H44O4/c1-3-5-6-7-8-9-10-11-12-13-16-23-30-26(28)21-17-22-27(29)31-25-20-15-14-19-24(25)18-4-2/h14-15,19-20H,3-13,16-18,21-23H2,1-2H3
InChIKeyUFGNVJRWRKIQOL-UHFFFAOYSA-N
XLogP7.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.57
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

1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640
1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate
CID 91706907
hexyl (2-propylphenyl) carbonate
CID 67179757
(2-butylphenyl) heptanoate
CID 174752074
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate?
The IUPAC name of 5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate (CID 91707946) is 5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate.
What is the SMILES notation for 5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate?
The canonical SMILES for 5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate is CCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccccc1CCC.
What is the InChIKey of 5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate?
The InChIKey is UFGNVJRWRKIQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-3-5-6-7-8-9-10-11-12-13-16-23-30-26(28)21-17-22-27(29)31-25-20-15-14-19-24(25)18-4-2/h14-15,19-20H,3-13,16-18,21-23H2,1-2H3.
What are the key properties of 5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate?
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate has a molecular weight of 432.65 g/mol, XLogP of 7.57, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate is sourced from PubChem (CID 91707946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).