1-O-nonyl 5-O-(2-propylphenyl) pentanedioate

C23H36O4 — CID 91707940

IUPAC1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)Oc1ccccc1CCC
InChIInChI=1S/C23H36O4/c1-3-5-6-7-8-9-12-19-26-22(24)17-13-18-23(25)27-21-16-11-10-15-20(21)14-4-2/h10-11,15-16H,3-9,12-14,17-19H2,1-2H3
InChIKeySMQIZPAZAILSSF-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.01
Rot. Bonds15

About 1-O-nonyl 5-O-(2-propylphenyl) pentanedioate

1-O-nonyl 5-O-(2-propylphenyl) pentanedioate (PubChem CID 91707940) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-O-nonyl 5-O-(2-propylphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
PubChem CID91707940
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)Oc1ccccc1CCC
InChIInChI=1S/C23H36O4/c1-3-5-6-7-8-9-12-19-26-22(24)17-13-18-23(25)27-21-16-11-10-15-20(21)14-4-2/h10-11,15-16H,3-9,12-14,17-19H2,1-2H3
InChIKeySMQIZPAZAILSSF-UHFFFAOYSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.01
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

5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640
1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate
CID 91706907
hexyl (2-propylphenyl) carbonate
CID 67179757
(2-butylphenyl) heptanoate
CID 174752074
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 5-O-(2-propylphenyl) pentanedioate?
The IUPAC name of 1-O-nonyl 5-O-(2-propylphenyl) pentanedioate (CID 91707940) is 1-O-nonyl 5-O-(2-propylphenyl) pentanedioate.
What is the SMILES notation for 1-O-nonyl 5-O-(2-propylphenyl) pentanedioate?
The canonical SMILES for 1-O-nonyl 5-O-(2-propylphenyl) pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)Oc1ccccc1CCC.
What is the InChIKey of 1-O-nonyl 5-O-(2-propylphenyl) pentanedioate?
The InChIKey is SMQIZPAZAILSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-3-5-6-7-8-9-12-19-26-22(24)17-13-18-23(25)27-21-16-11-10-15-20(21)14-4-2/h10-11,15-16H,3-9,12-14,17-19H2,1-2H3.
What are the key properties of 1-O-nonyl 5-O-(2-propylphenyl) pentanedioate?
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate has a molecular weight of 376.54 g/mol, XLogP of 6.01, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 5-O-(2-propylphenyl) pentanedioate is sourced from PubChem (CID 91707940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).