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

C17H23FO4 — CID 91711805

IUPAC5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C17H23FO4/c1-12(2)11-21-16(19)9-6-10-17(20)22-13(3)14-7-4-5-8-15(14)18/h4-5,7-8,12-13H,6,9-11H2,1-3H3
InChIKeySJPABTCTLDLPHX-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.80
Rot. Bonds8

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

5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate (PubChem CID 91711805) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is 5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate
PubChem CID91711805
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C17H23FO4/c1-12(2)11-21-16(19)9-6-10-17(20)22-13(3)14-7-4-5-8-15(14)18/h4-5,7-8,12-13H,6,9-11H2,1-3H3
InChIKeySJPABTCTLDLPHX-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Phenylethyl propionate
CID 8432
Benzyl isovalerate
CID 7651
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
Benzyl 2-methylbutyrate
CID 91849
1-Phenylpropyl butyrate
CID 61447
Benzyl octanoate
CID 82511
Benzyl caprate
CID 562246

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate (CID 91711805) is 5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate is CC(C)COC(=O)CCCC(=O)OC(C)c1ccccc1F.
What is the InChIKey of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate?
The InChIKey is SJPABTCTLDLPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-12(2)11-21-16(19)9-6-10-17(20)22-13(3)14-7-4-5-8-15(14)18/h4-5,7-8,12-13H,6,9-11H2,1-3H3.
What are the key properties of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate?
5-O-[1-(2-fluorophenyl)ethyl] 1-O-(2-methylpropyl) pentanedioate has a molecular weight of 310.37 g/mol, XLogP of 3.80, 8 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-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91711805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).