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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Related Compounds

[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride
CID 161362279
(3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one
CID 130198615
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
CID 86701298
[(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
CID 140620682
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123976019
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride
CID 162314675
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
CID 90259253
(3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride
CID 162304615
(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 14979490
(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653490
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653491
3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one
CID 123261899

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).