1-(4-aminooxan-4-yl)hex-4-yn-1-one

C11H17NO2 — CID 116604779

IUPAC1-(4-aminooxan-4-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1(N)CCOCC1
InChIInChI=1S/C11H17NO2/c1-2-3-4-5-10(13)11(12)6-8-14-9-7-11/h4-9,12H2,1H3
InChIKeyILESPTRXGQISMR-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.87
Rot. Bonds3

About 1-(4-aminooxan-4-yl)hex-4-yn-1-one

1-(4-aminooxan-4-yl)hex-4-yn-1-one (PubChem CID 116604779) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-(4-aminooxan-4-yl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(4-aminooxan-4-yl)hex-4-yn-1-one
PubChem CID116604779
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-(4-aminooxan-4-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1(N)CCOCC1
InChIInChI=1S/C11H17NO2/c1-2-3-4-5-10(13)11(12)6-8-14-9-7-11/h4-9,12H2,1H3
InChIKeyILESPTRXGQISMR-UHFFFAOYSA-N
XLogP0.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenyloxan-4-yl)hex-4-yn-1-one
CID 104803194
1-[1-(aminomethyl)cyclopropyl]hex-4-yn-1-one
CID 116601420
1-(1-methylcyclopentyl)hex-4-yn-1-one
CID 115801490
4-pent-3-ynyloxane-4-carboxylic acid
CID 104808886
1-(1-ethylcyclopentyl)hex-4-yn-1-one
CID 115801596
1-(4-aminooxan-4-yl)-2-ethoxyethanone
CID 116604519
1-(1-aminocyclohexyl)pent-3-yn-1-one
CID 116550433
1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one
CID 116604774
1-(1-methoxycyclobutyl)hex-4-yn-1-one
CID 116706870
1-(4-methoxyoxan-4-yl)pent-3-yn-1-one
CID 116748548
1-(4-aminooxan-4-yl)-3-(oxolan-2-yl)propan-1-one
CID 58143477
1-(4-aminooxan-4-yl)-4-phenylbutan-1-one
CID 116604543

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminooxan-4-yl)hex-4-yn-1-one?
The IUPAC name of 1-(4-aminooxan-4-yl)hex-4-yn-1-one (CID 116604779) is 1-(4-aminooxan-4-yl)hex-4-yn-1-one.
What is the SMILES notation for 1-(4-aminooxan-4-yl)hex-4-yn-1-one?
The canonical SMILES for 1-(4-aminooxan-4-yl)hex-4-yn-1-one is CC#CCCC(=O)C1(N)CCOCC1.
What is the InChIKey of 1-(4-aminooxan-4-yl)hex-4-yn-1-one?
The InChIKey is ILESPTRXGQISMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-4-5-10(13)11(12)6-8-14-9-7-11/h4-9,12H2,1H3.
What are the key properties of 1-(4-aminooxan-4-yl)hex-4-yn-1-one?
1-(4-aminooxan-4-yl)hex-4-yn-1-one has a molecular weight of 195.26 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminooxan-4-yl)hex-4-yn-1-one is sourced from PubChem (CID 116604779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).