ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C17H21FO4 — CID 20540238

IUPACethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H21FO4/c1-2-20-15(19)16(13-3-5-14(18)6-4-13)7-9-17(10-8-16)21-11-12-22-17/h3-6H,2,7-12H2,1H3
InChIKeyIEDJVPQYZPJYQV-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.94
Rot. Bonds3

About ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 20540238) has the molecular formula C17H21FO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID20540238
Molecular FormulaC17H21FO4
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Nameethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H21FO4/c1-2-20-15(19)16(13-3-5-14(18)6-4-13)7-9-17(10-8-16)21-11-12-22-17/h3-6H,2,7-12H2,1H3
InChIKeyIEDJVPQYZPJYQV-UHFFFAOYSA-N
XLogP2.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 20540238) is ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is IEDJVPQYZPJYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO4/c1-2-20-15(19)16(13-3-5-14(18)6-4-13)7-9-17(10-8-16)21-11-12-22-17/h3-6H,2,7-12H2,1H3.
What are the key properties of ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 308.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 20540238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).