3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one

C18H34FNO4 — CID 123947886

IUPAC3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one
SMILESCCCCC1C(C)OC(=O)C(N)COCC1OCCCC(C)(C)F
InChIInChI=1S/C18H34FNO4/c1-5-6-8-14-13(2)24-17(21)15(20)11-22-12-16(14)23-10-7-9-18(3,4)19/h13-16H,5-12,20H2,1-4H3
InChIKeyRPFQGLXZOACGRQ-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.00
Rot. Bonds8

About 3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one

3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one (PubChem CID 123947886) has the molecular formula C18H34FNO4 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one.

Molecular Properties

Compound Name3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one
PubChem CID123947886
Molecular FormulaC18H34FNO4
Molecular Weight347.47 g/mol
Exact Mass347.25
IUPAC Name3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one
SMILESCCCCC1C(C)OC(=O)C(N)COCC1OCCCC(C)(C)F
InChIInChI=1S/C18H34FNO4/c1-5-6-8-14-13(2)24-17(21)15(20)11-22-12-16(14)23-10-7-9-18(3,4)19/h13-16H,5-12,20H2,1-4H3
InChIKeyRPFQGLXZOACGRQ-UHFFFAOYSA-N
XLogP3.00
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one?
The IUPAC name of 3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one (CID 123947886) is 3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one.
What is the SMILES notation for 3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one?
The canonical SMILES for 3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one is CCCCC1C(C)OC(=O)C(N)COCC1OCCCC(C)(C)F.
What is the InChIKey of 3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one?
The InChIKey is RPFQGLXZOACGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34FNO4/c1-5-6-8-14-13(2)24-17(21)15(20)11-22-12-16(14)23-10-7-9-18(3,4)19/h13-16H,5-12,20H2,1-4H3.
What are the key properties of 3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one?
3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one has a molecular weight of 347.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one is sourced from PubChem (CID 123947886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).