6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate

C21H32O4 — CID 91711555

IUPAC6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)Oc1cc(C)cc(C)c1
InChIInChI=1S/C21H32O4/c1-4-5-6-7-10-13-24-20(22)11-8-9-12-21(23)25-19-15-17(2)14-18(3)16-19/h14-16H,4-13H2,1-3H3
InChIKeyCELFLJTYRKQFRN-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.28
Rot. Bonds12

About 6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate

6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate (PubChem CID 91711555) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate.

Molecular Properties

Compound Name6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
PubChem CID91711555
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)Oc1cc(C)cc(C)c1
InChIInChI=1S/C21H32O4/c1-4-5-6-7-10-13-24-20(22)11-8-9-12-21(23)25-19-15-17(2)14-18(3)16-19/h14-16H,4-13H2,1-3H3
InChIKeyCELFLJTYRKQFRN-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.28
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-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate
CID 91729268
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
CID 91701592
1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
CID 91709359
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822

Frequently Asked Questions

What is the IUPAC name of 6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate?
The IUPAC name of 6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate (CID 91711555) is 6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate.
What is the SMILES notation for 6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate?
The canonical SMILES for 6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate is CCCCCCCOC(=O)CCCCC(=O)Oc1cc(C)cc(C)c1.
What is the InChIKey of 6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate?
The InChIKey is CELFLJTYRKQFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-5-6-7-10-13-24-20(22)11-8-9-12-21(23)25-19-15-17(2)14-18(3)16-19/h14-16H,4-13H2,1-3H3.
What are the key properties of 6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate?
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate has a molecular weight of 348.48 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate is sourced from PubChem (CID 91711555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).