3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one

C17H23NO3 — CID 123321698

IUPAC3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one
SMILESC=CC1CCCC(N)C(=O)OC(C)C1Oc1ccccc1
InChIInChI=1S/C17H23NO3/c1-3-13-8-7-11-15(18)17(19)20-12(2)16(13)21-14-9-5-4-6-10-14/h3-6,9-10,12-13,15-16H,1,7-8,11,18H2,2H3
InChIKeyQLOKDVAEDNRBIE-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.68
Rot. Bonds3

About 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one

3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one (PubChem CID 123321698) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one.

Molecular Properties

Compound Name3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one
PubChem CID123321698
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one
SMILESC=CC1CCCC(N)C(=O)OC(C)C1Oc1ccccc1
InChIInChI=1S/C17H23NO3/c1-3-13-8-7-11-15(18)17(19)20-12(2)16(13)21-14-9-5-4-6-10-14/h3-6,9-10,12-13,15-16H,1,7-8,11,18H2,2H3
InChIKeyQLOKDVAEDNRBIE-UHFFFAOYSA-N
XLogP2.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 159184045
(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
CID 130205019
(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162323468
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162332009
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one
CID 118501787
(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
CID 130205013
tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate
CID 158336207
[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium
CID 140646081
[(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium
CID 140646068
(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one
CID 123553602

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one?
The IUPAC name of 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one (CID 123321698) is 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one.
What is the SMILES notation for 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one?
The canonical SMILES for 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one is C=CC1CCCC(N)C(=O)OC(C)C1Oc1ccccc1.
What is the InChIKey of 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one?
The InChIKey is QLOKDVAEDNRBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-13-8-7-11-15(18)17(19)20-12(2)16(13)21-14-9-5-4-6-10-14/h3-6,9-10,12-13,15-16H,1,7-8,11,18H2,2H3.
What are the key properties of 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one?
3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one has a molecular weight of 289.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one is sourced from PubChem (CID 123321698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).