7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one

C12H16O3 — CID 86062897

IUPAC7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one
SMILESCC#CCC1CC2(CCC1=O)OCCO2
InChIInChI=1S/C12H16O3/c1-2-3-4-10-9-12(6-5-11(10)13)14-7-8-15-12/h10H,4-9H2,1H3
InChIKeyAZRQPUWTVYHSEM-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.51
Rot. Bonds1

About 7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one

7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 86062897) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID86062897
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one
SMILESCC#CCC1CC2(CCC1=O)OCCO2
InChIInChI=1S/C12H16O3/c1-2-3-4-10-9-12(6-5-11(10)13)14-7-8-15-12/h10H,4-9H2,1H3
InChIKeyAZRQPUWTVYHSEM-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-1,4-dioxaspiro[4.5]decan-8-one
CID 270628
7,7-Dimethyl-1,4-dioxaspiro[4.5]decan-8-one
CID 11171389
Methyl 1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 372311
1-{1,4-Dioxaspiro[4.5]decan-6-yl}ethanone
CID 10103861
7,7,9-Trimethyl-1,4-dioxaspiro[4.5]decan-8-one
CID 13250974
Methyl 3-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 2729060
2-(2-Methyl-1,3-dioxolan-2-yl)cyclohexanone
CID 13112445
1-[(9R)-9-methyl-1,4-dioxaspiro[4.5]decan-6-yl]ethanone
CID 134890133
7-(2-Oxopropyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 289534
1-[(6S,9R)-9-methyl-1,4-dioxaspiro[4.5]decan-6-yl]ethanone
CID 11820056
3-[3-(1,3-Dioxolan-2-yl)propyl]cyclohexanone
CID 12617809
3-[3-(2-Methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one
CID 14689320

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one (CID 86062897) is 7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one is CC#CCC1CC2(CCC1=O)OCCO2.
What is the InChIKey of 7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is AZRQPUWTVYHSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-10-9-12(6-5-11(10)13)14-7-8-15-12/h10H,4-9H2,1H3.
What are the key properties of 7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one?
7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 208.26 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 86062897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).