5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate

C28H45ClO4 — CID 91707988

IUPAC5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C28H45ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-32-27(30)18-17-19-28(31)33-25-20-21-26(29)24(2)23-25/h20-21,23H,3-19,22H2,1-2H3
InChIKeyWDEQUEJJPLGKME-UHFFFAOYSA-N
MW481.12 g/mol
LogP8.75
Rot. Bonds20

About 5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate

5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate (PubChem CID 91707988) has the molecular formula C28H45ClO4 and a molecular weight of 481.12 g/mol. Its IUPAC name is 5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate.

Molecular Properties

Compound Name5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
PubChem CID91707988
Molecular FormulaC28H45ClO4
Molecular Weight481.12 g/mol
Exact Mass480.30
IUPAC Name5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C28H45ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-32-27(30)18-17-19-28(31)33-25-20-21-26(29)24(2)23-25/h20-21,23H,3-19,22H2,1-2H3
InChIKeyWDEQUEJJPLGKME-UHFFFAOYSA-N
XLogP8.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.12
LogP ≤ 58.75
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

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-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
CID 91708015
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate?
The IUPAC name of 5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate (CID 91707988) is 5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate.
What is the SMILES notation for 5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate?
The canonical SMILES for 5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate is CCCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate?
The InChIKey is WDEQUEJJPLGKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-32-27(30)18-17-19-28(31)33-25-20-21-26(29)24(2)23-25/h20-21,23H,3-19,22H2,1-2H3.
What are the key properties of 5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate?
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate has a molecular weight of 481.12 g/mol, XLogP of 8.75, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate is sourced from PubChem (CID 91707988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).