ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate

C18H25FO4 — CID 54009232

IUPACethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCCOC(=O)CC(=O)CC(O)(CCc1cccc(F)c1)C(C)C
InChIInChI=1S/C18H25FO4/c1-4-23-17(21)11-16(20)12-18(22,13(2)3)9-8-14-6-5-7-15(19)10-14/h5-7,10,13,22H,4,8-9,11-12H2,1-3H3
InChIKeyKRCQEEDQBCXXJY-UHFFFAOYSA-N
MW324.39 g/mol
LogP3.06
Rot. Bonds9

About ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate

ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (PubChem CID 54009232) has the molecular formula C18H25FO4 and a molecular weight of 324.39 g/mol. Its IUPAC name is ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
PubChem CID54009232
Molecular FormulaC18H25FO4
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Nameethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCCOC(=O)CC(=O)CC(O)(CCc1cccc(F)c1)C(C)C
InChIInChI=1S/C18H25FO4/c1-4-23-17(21)11-16(20)12-18(22,13(2)3)9-8-14-6-5-7-15(19)10-14/h5-7,10,13,22H,4,8-9,11-12H2,1-3H3
InChIKeyKRCQEEDQBCXXJY-UHFFFAOYSA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The IUPAC name of ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (CID 54009232) is ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.
What is the SMILES notation for ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The canonical SMILES for ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is CCOC(=O)CC(=O)CC(O)(CCc1cccc(F)c1)C(C)C.
What is the InChIKey of ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The InChIKey is KRCQEEDQBCXXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO4/c1-4-23-17(21)11-16(20)12-18(22,13(2)3)9-8-14-6-5-7-15(19)10-14/h5-7,10,13,22H,4,8-9,11-12H2,1-3H3.
What are the key properties of ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate has a molecular weight of 324.39 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is sourced from PubChem (CID 54009232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).