1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate

C23H35FO4 — CID 91705810

IUPAC1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(F)c1
InChIInChI=1S/C23H35FO4/c1-4-7-8-9-10-11-12-13-17-27-21(25)23(5-2,6-3)22(26)28-20-16-14-15-19(24)18-20/h14-16,18H,4-13,17H2,1-3H3
InChIKeyXRPIEXBLDQKNKN-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.22
Rot. Bonds14

About 1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate

1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate (PubChem CID 91705810) has the molecular formula C23H35FO4 and a molecular weight of 394.53 g/mol. Its IUPAC name is 1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
PubChem CID91705810
Molecular FormulaC23H35FO4
Molecular Weight394.53 g/mol
Exact Mass394.25
IUPAC Name1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(F)c1
InChIInChI=1S/C23H35FO4/c1-4-7-8-9-10-11-12-13-17-27-21(25)23(5-2,6-3)22(26)28-20-16-14-15-19(24)18-20/h14-16,18H,4-13,17H2,1-3H3
InChIKeyXRPIEXBLDQKNKN-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(3-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705574
1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91708924
1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91706434
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91705868
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-nonyl 2,2-diethylpropanedioate
CID 91705355
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
CID 91705976
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate (CID 91705810) is 1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate is CCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(F)c1.
What is the InChIKey of 1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate?
The InChIKey is XRPIEXBLDQKNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FO4/c1-4-7-8-9-10-11-12-13-17-27-21(25)23(5-2,6-3)22(26)28-20-16-14-15-19(24)18-20/h14-16,18H,4-13,17H2,1-3H3.
What are the key properties of 1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate?
1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate has a molecular weight of 394.53 g/mol, XLogP of 6.22, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91705810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).