1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one

C9H13NO2 — CID 116562980

IUPAC1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one
SMILESC#CCC(=O)C1(C)COCC1N
InChIInChI=1S/C9H13NO2/c1-3-4-8(11)9(2)6-12-5-7(9)10/h1,7H,4-6,10H2,2H3
InChIKeyAZRKPNFNVQOXML-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.06
Rot. Bonds2

About 1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one

1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one (PubChem CID 116562980) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one
PubChem CID116562980
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one
SMILESC#CCC(=O)C1(C)COCC1N
InChIInChI=1S/C9H13NO2/c1-3-4-8(11)9(2)6-12-5-7(9)10/h1,7H,4-6,10H2,2H3
InChIKeyAZRKPNFNVQOXML-UHFFFAOYSA-N
XLogP-0.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one?
The IUPAC name of 1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one (CID 116562980) is 1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one?
The canonical SMILES for 1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one is C#CCC(=O)C1(C)COCC1N.
What is the InChIKey of 1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one?
The InChIKey is AZRKPNFNVQOXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-4-8(11)9(2)6-12-5-7(9)10/h1,7H,4-6,10H2,2H3.
What are the key properties of 1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one?
1-(4-amino-3-methyloxolan-3-yl)but-3-yn-1-one has a molecular weight of 167.21 g/mol, XLogP of -0.06, 2 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)but-3-yn-1-one is sourced from PubChem (CID 116562980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).