5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate

C21H31FO4 — CID 91707220

IUPAC5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(F)c1
InChIInChI=1S/C21H31FO4/c1-2-3-4-5-6-7-8-15-25-20(23)13-10-14-21(24)26-17-18-11-9-12-19(22)16-18/h9,11-12,16H,2-8,10,13-15,17H2,1H3
InChIKeyPHAKWEUDUIAXRM-UHFFFAOYSA-N
MW366.47 g/mol
LogP5.33
Rot. Bonds14

About 5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate

5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate (PubChem CID 91707220) has the molecular formula C21H31FO4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate.

Molecular Properties

Compound Name5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate
PubChem CID91707220
Molecular FormulaC21H31FO4
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(F)c1
InChIInChI=1S/C21H31FO4/c1-2-3-4-5-6-7-8-15-25-20(23)13-10-14-21(24)26-17-18-11-9-12-19(22)16-18/h9,11-12,16H,2-8,10,13-15,17H2,1H3
InChIKeyPHAKWEUDUIAXRM-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl butyrate
CID 7650
1-Phenylethyl propionate
CID 8432
Benzyl isobutyrate
CID 7646
Benzyl isovalerate
CID 7651
Benzyl hexanoate
CID 23367
Benzyl propionate
CID 31219
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Geranyl phenylacetate
CID 5366044
Benzyl pentanoate
CID 82584
Benzyl 2-methylbutyrate
CID 91849

Frequently Asked Questions

What is the IUPAC name of 5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate?
The IUPAC name of 5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate (CID 91707220) is 5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate.
What is the SMILES notation for 5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate?
The canonical SMILES for 5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(F)c1.
What is the InChIKey of 5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate?
The InChIKey is PHAKWEUDUIAXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO4/c1-2-3-4-5-6-7-8-15-25-20(23)13-10-14-21(24)26-17-18-11-9-12-19(22)16-18/h9,11-12,16H,2-8,10,13-15,17H2,1H3.
What are the key properties of 5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate?
5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate has a molecular weight of 366.47 g/mol, XLogP of 5.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(3-fluorophenyl)methyl] 1-O-nonyl pentanedioate is sourced from PubChem (CID 91707220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).