5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate

C28H46O4 — CID 91707455

IUPAC5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccc(C)c(C)c1
InChIInChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-27(29)18-17-19-28(30)32-26-21-20-24(2)25(3)23-26/h20-21,23H,4-19,22H2,1-3H3
InChIKeyOLJVEHLYVNQSTH-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.01
Rot. Bonds19

About 5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate

5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate (PubChem CID 91707455) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate.

Molecular Properties

Compound Name5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
PubChem CID91707455
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccc(C)c(C)c1
InChIInChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-27(29)18-17-19-28(30)32-26-21-20-24(2)25(3)23-26/h20-21,23H,4-19,22H2,1-3H3
InChIKeyOLJVEHLYVNQSTH-UHFFFAOYSA-N
XLogP8.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.01
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

(3,4-dimethylphenyl) octanoate
CID 91711444
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426

Frequently Asked Questions

What is the IUPAC name of 5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate?
The IUPAC name of 5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate (CID 91707455) is 5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate.
What is the SMILES notation for 5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate?
The canonical SMILES for 5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate is CCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccc(C)c(C)c1.
What is the InChIKey of 5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate?
The InChIKey is OLJVEHLYVNQSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-27(29)18-17-19-28(30)32-26-21-20-24(2)25(3)23-26/h20-21,23H,4-19,22H2,1-3H3.
What are the key properties of 5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate?
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate has a molecular weight of 446.67 g/mol, XLogP of 8.01, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate is sourced from PubChem (CID 91707455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).