5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate

C21H29ClO5 — CID 91707441

IUPAC5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate
SMILESCC(=O)c1ccc(OC(=O)CCCC(=O)OCCCCCCCCCl)cc1
InChIInChI=1S/C21H29ClO5/c1-17(23)18-11-13-19(14-12-18)27-21(25)10-8-9-20(24)26-16-7-5-3-2-4-6-15-22/h11-14H,2-10,15-16H2,1H3
InChIKeyXHNYYPZCPYUGGA-UHFFFAOYSA-N
MW396.91 g/mol
LogP5.09
Rot. Bonds14

About 5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate

5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate (PubChem CID 91707441) has the molecular formula C21H29ClO5 and a molecular weight of 396.91 g/mol. Its IUPAC name is 5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate
PubChem CID91707441
Molecular FormulaC21H29ClO5
Molecular Weight396.91 g/mol
Exact Mass396.17
IUPAC Name5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate
SMILESCC(=O)c1ccc(OC(=O)CCCC(=O)OCCCCCCCCCl)cc1
InChIInChI=1S/C21H29ClO5/c1-17(23)18-11-13-19(14-12-18)27-21(25)10-8-9-20(24)26-16-7-5-3-2-4-6-15-22/h11-14H,2-10,15-16H2,1H3
InChIKeyXHNYYPZCPYUGGA-UHFFFAOYSA-N
XLogP5.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.91
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426
1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
CID 91701908
1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718745
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
(4-acetylphenyl) hexanoate
CID 12627444
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
CID 91707951
1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709250
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate?
The IUPAC name of 5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate (CID 91707441) is 5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate.
What is the SMILES notation for 5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate?
The canonical SMILES for 5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate is CC(=O)c1ccc(OC(=O)CCCC(=O)OCCCCCCCCCl)cc1.
What is the InChIKey of 5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate?
The InChIKey is XHNYYPZCPYUGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClO5/c1-17(23)18-11-13-19(14-12-18)27-21(25)10-8-9-20(24)26-16-7-5-3-2-4-6-15-22/h11-14H,2-10,15-16H2,1H3.
What are the key properties of 5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate?
5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate has a molecular weight of 396.91 g/mol, XLogP of 5.09, 14 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-(8-chlorooctyl) pentanedioate is sourced from PubChem (CID 91707441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).