10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one

C12H17NO3 — CID 177206907

IUPAC10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one
SMILESCC#CCC1CC2(CCC(=O)N1)OCCO2
InChIInChI=1S/C12H17NO3/c1-2-3-4-10-9-12(15-7-8-16-12)6-5-11(14)13-10/h10H,4-9H2,1H3,(H,13,14)
InChIKeyUUKABMJNJGBTMF-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.81
Rot. Bonds1

About 10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one

10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 177206907) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one
PubChem CID177206907
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one
SMILESCC#CCC1CC2(CCC(=O)N1)OCCO2
InChIInChI=1S/C12H17NO3/c1-2-3-4-10-9-12(15-7-8-16-12)6-5-11(14)13-10/h10H,4-9H2,1H3,(H,13,14)
InChIKeyUUKABMJNJGBTMF-UHFFFAOYSA-N
XLogP0.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.81
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

5-pent-3-ynylpyrrolidin-2-one
CID 11217347
7-methoxy-1,4-dioxaspiro[4.5]decan-8-one
CID 123852944
7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one
CID 87163817
1,4-dioxaspiro[4.5]decan-8-one
CID 567415
5-[(pent-3-ynylamino)methyl]pyrrolidin-2-one
CID 104807003
4-but-2-ynyl-1-propan-2-ylimidazolidin-2-one
CID 176750404
7-[(E)-but-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 177206913
(1'S,6'R,9'R)-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10490289
methyl (8-oxo-1,4-dioxaspiro[4.5]decan-7-yl) carbonate
CID 134867325
CID 158702371
CID 158702371
N-pent-3-ynyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 116643059
(8R)-1,4-dioxaspiro[4.4]nonan-8-amine
CID 95431886

Frequently Asked Questions

What is the IUPAC name of 10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of 10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one (CID 177206907) is 10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for 10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for 10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one is CC#CCC1CC2(CCC(=O)N1)OCCO2.
What is the InChIKey of 10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is UUKABMJNJGBTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-10-9-12(15-7-8-16-12)6-5-11(14)13-10/h10H,4-9H2,1H3,(H,13,14).
What are the key properties of 10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one?
10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 223.27 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-but-2-ynyl-1,4-dioxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 177206907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).