5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate

C22H33FO4 — CID 91707552

IUPAC5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C22H33FO4/c1-3-4-5-6-7-8-11-17-26-21(24)15-12-16-22(25)27-18(2)19-13-9-10-14-20(19)23/h9-10,13-14,18H,3-8,11-12,15-17H2,1-2H3
InChIKeyTVQLHUKGQZCDGS-UHFFFAOYSA-N
MW380.50 g/mol
LogP5.89
Rot. Bonds14

About 5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate

5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate (PubChem CID 91707552) has the molecular formula C22H33FO4 and a molecular weight of 380.50 g/mol. Its IUPAC name is 5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate.

Molecular Properties

Compound Name5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate
PubChem CID91707552
Molecular FormulaC22H33FO4
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C22H33FO4/c1-3-4-5-6-7-8-11-17-26-21(24)15-12-16-22(25)27-18(2)19-13-9-10-14-20(19)23/h9-10,13-14,18H,3-8,11-12,15-17H2,1-2H3
InChIKeyTVQLHUKGQZCDGS-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 55.89
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

1-Phenylethyl propionate
CID 8432
Benzyl hexanoate
CID 23367
1-Phenylethyl Acetate
CID 62341
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl pentanoate
CID 82584
1-Phenylpropyl butyrate
CID 61447
Benzyl octanoate
CID 82511
Benzyl caprate
CID 562246
Benzyloctyl adipate
CID 94037
1-Phenylpropyl acetate
CID 101134

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate?
The IUPAC name of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate (CID 91707552) is 5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate.
What is the SMILES notation for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate?
The canonical SMILES for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccccc1F.
What is the InChIKey of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate?
The InChIKey is TVQLHUKGQZCDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO4/c1-3-4-5-6-7-8-11-17-26-21(24)15-12-16-22(25)27-18(2)19-13-9-10-14-20(19)23/h9-10,13-14,18H,3-8,11-12,15-17H2,1-2H3.
What are the key properties of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate?
5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate has a molecular weight of 380.50 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-nonyl pentanedioate is sourced from PubChem (CID 91707552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).