methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate

C16H19FO4 — CID 155600633

IUPACmethyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C2CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C16H19FO4/c1-19-15(18)13-3-2-12(10-14(13)17)11-4-6-16(7-5-11)20-8-9-21-16/h2-3,10-11H,4-9H2,1H3
InChIKeyDBYZTJOGQVDFTC-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.01
Rot. Bonds2

About methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate

methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate (PubChem CID 155600633) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate
PubChem CID155600633
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Namemethyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C2CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C16H19FO4/c1-19-15(18)13-3-2-12(10-14(13)17)11-4-6-16(7-5-11)20-8-9-21-16/h2-3,10-11H,4-9H2,1H3
InChIKeyDBYZTJOGQVDFTC-UHFFFAOYSA-N
XLogP3.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate (CID 155600633) is methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate is COC(=O)c1ccc(C2CCC3(CC2)OCCO3)cc1F.
What is the InChIKey of methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate?
The InChIKey is DBYZTJOGQVDFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO4/c1-19-15(18)13-3-2-12(10-14(13)17)11-4-6-16(7-5-11)20-8-9-21-16/h2-3,10-11H,4-9H2,1H3.
What are the key properties of methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate?
methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate has a molecular weight of 294.32 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate is sourced from PubChem (CID 155600633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).