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

C23H29FO4 — CID 91723977

IUPAC1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccccc1F)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29FO4/c24-19-4-1-2-5-20(19)28-22(26)7-3-6-21(25)27-9-8-23-13-16-10-17(14-23)12-18(11-16)15-23/h1-2,4-5,16-18H,3,6-15H2
InChIKeyTUMCXIZUMPVPFL-UHFFFAOYSA-N
MW388.48 g/mol
LogP5.05
Rot. Bonds8

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

1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate (PubChem CID 91723977) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate
PubChem CID91723977
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccccc1F)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29FO4/c24-19-4-1-2-5-20(19)28-22(26)7-3-6-21(25)27-9-8-23-13-16-10-17(14-23)12-18(11-16)15-23/h1-2,4-5,16-18H,3,6-15H2
InChIKeyTUMCXIZUMPVPFL-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate?
The IUPAC name of 1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate (CID 91723977) is 1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate.
What is the SMILES notation for 1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate?
The canonical SMILES for 1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate is O=C(CCCC(=O)Oc1ccccc1F)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate?
The InChIKey is TUMCXIZUMPVPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO4/c24-19-4-1-2-5-20(19)28-22(26)7-3-6-21(25)27-9-8-23-13-16-10-17(14-23)12-18(11-16)15-23/h1-2,4-5,16-18H,3,6-15H2.
What are the key properties of 1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate?
1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate has a molecular weight of 388.48 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(1-adamantyl)ethyl] 5-O-(2-fluorophenyl) pentanedioate is sourced from PubChem (CID 91723977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).