1-(4-amino-3-methyloxolan-3-yl)octan-1-one

C13H25NO2 — CID 116563036

IUPAC1-(4-amino-3-methyloxolan-3-yl)octan-1-one
SMILESCCCCCCCC(=O)C1(C)COCC1N
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-8-12(15)13(2)10-16-9-11(13)14/h11H,3-10,14H2,1-2H3
InChIKeyDKOBQLSEFWLBAQ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.28
Rot. Bonds7

About 1-(4-amino-3-methyloxolan-3-yl)octan-1-one

1-(4-amino-3-methyloxolan-3-yl)octan-1-one (PubChem CID 116563036) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(4-amino-3-methyloxolan-3-yl)octan-1-one.

Molecular Properties

Compound Name1-(4-amino-3-methyloxolan-3-yl)octan-1-one
PubChem CID116563036
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(4-amino-3-methyloxolan-3-yl)octan-1-one
SMILESCCCCCCCC(=O)C1(C)COCC1N
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-8-12(15)13(2)10-16-9-11(13)14/h11H,3-10,14H2,1-2H3
InChIKeyDKOBQLSEFWLBAQ-UHFFFAOYSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-methyloxolan-3-yl)oct-7-en-1-one
CID 107010840
1-(2-amino-1-methylcyclopentyl)octan-1-one
CID 116607169
ethyl 4-amino-3-methyloxolane-3-carboxylate
CID 66250331
4-amino-N-[2-[ethyl(methyl)amino]ethyl]-3-methyloxolane-3-carboxamide
CID 66264175
1-(4-methyloxan-4-yl)hexadecan-1-one
CID 142775904
4-amino-N-[2-(ethylamino)-2-oxoethyl]-3-methyloxolane-3-carboxamide
CID 66250212
1-(1-aminocyclopropyl)tridecan-1-one
CID 116576674
4-amino-N-(2-hydroxyethyl)-3-methyl-N-propan-2-yloxolane-3-carboxamide
CID 66248252
(4-amino-3-methyloxolan-3-yl)-(4-ethylphenyl)methanone
CID 116563259
(4-amino-3-methyloxolan-3-yl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 66263043
4-amino-N,3-dimethyl-N-propan-2-yloxolane-3-carboxamide
CID 66251169
4-amino-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
CID 66262615

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methyloxolan-3-yl)octan-1-one?
The IUPAC name of 1-(4-amino-3-methyloxolan-3-yl)octan-1-one (CID 116563036) is 1-(4-amino-3-methyloxolan-3-yl)octan-1-one.
What is the SMILES notation for 1-(4-amino-3-methyloxolan-3-yl)octan-1-one?
The canonical SMILES for 1-(4-amino-3-methyloxolan-3-yl)octan-1-one is CCCCCCCC(=O)C1(C)COCC1N.
What is the InChIKey of 1-(4-amino-3-methyloxolan-3-yl)octan-1-one?
The InChIKey is DKOBQLSEFWLBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-5-6-7-8-12(15)13(2)10-16-9-11(13)14/h11H,3-10,14H2,1-2H3.
What are the key properties of 1-(4-amino-3-methyloxolan-3-yl)octan-1-one?
1-(4-amino-3-methyloxolan-3-yl)octan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methyloxolan-3-yl)octan-1-one is sourced from PubChem (CID 116563036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).