5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate

C27H42O5 — CID 91707426

IUPAC5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C27H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-31-26(29)16-15-17-27(30)32-25-20-18-24(19-21-25)23(2)28/h18-21H,3-17,22H2,1-2H3
InChIKeyYQAYMANGMIDSEB-UHFFFAOYSA-N
MW446.63 g/mol
LogP7.21
Rot. Bonds19

About 5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate

5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate (PubChem CID 91707426) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate.

Molecular Properties

Compound Name5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
PubChem CID91707426
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C27H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-31-26(29)16-15-17-27(30)32-25-20-18-24(19-21-25)23(2)28/h18-21H,3-17,22H2,1-2H3
InChIKeyYQAYMANGMIDSEB-UHFFFAOYSA-N
XLogP7.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate
CID 91707441
(4-acetylphenyl) hexanoate
CID 12627444
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
CID 91707951
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate?
The IUPAC name of 5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate (CID 91707426) is 5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate.
What is the SMILES notation for 5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate?
The canonical SMILES for 5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate is CCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of 5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate?
The InChIKey is YQAYMANGMIDSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-31-26(29)16-15-17-27(30)32-25-20-18-24(19-21-25)23(2)28/h18-21H,3-17,22H2,1-2H3.
What are the key properties of 5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate?
5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate has a molecular weight of 446.63 g/mol, XLogP of 7.21, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate is sourced from PubChem (CID 91707426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).