1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone

C13H18O3 — CID 10082280

IUPAC1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone
SMILESC#CCC1(C(C)=O)CCCCC12OCCO2
InChIInChI=1S/C13H18O3/c1-3-6-12(11(2)14)7-4-5-8-13(12)15-9-10-16-13/h1H,4-10H2,2H3
InChIKeyYXBGKQMQBTXLAF-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.90
Rot. Bonds2

About 1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone

1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone (PubChem CID 10082280) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone.

Molecular Properties

Compound Name1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone
PubChem CID10082280
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone
SMILESC#CCC1(C(C)=O)CCCCC12OCCO2
InChIInChI=1S/C13H18O3/c1-3-6-12(11(2)14)7-4-5-8-13(12)15-9-10-16-13/h1H,4-10H2,2H3
InChIKeyYXBGKQMQBTXLAF-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.90
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

1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]prop-2-en-1-one
CID 101140094
2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile
CID 10609018
methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 10359661
(E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one
CID 15947838
3-[(6R)-6-ethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoic acid
CID 70430703
CID 159549662
CID 159549662
1-prop-2-ynylcyclododecan-1-ol
CID 134093446
1-(1-pentan-3-ylcyclohexyl)ethanone
CID 67989831
3a-prop-2-ynyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-ol
CID 141083501
2-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]cyclohexyl]-N-prop-2-ynylacetamide
CID 56827421
1-prop-2-ynylcyclobutan-1-ol
CID 22129000
ethyl 2-[[(6aS)-3a-prop-2-ynyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]propanoate
CID 87656739

Frequently Asked Questions

What is the IUPAC name of 1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone?
The IUPAC name of 1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone (CID 10082280) is 1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone.
What is the SMILES notation for 1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone?
The canonical SMILES for 1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone is C#CCC1(C(C)=O)CCCCC12OCCO2.
What is the InChIKey of 1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone?
The InChIKey is YXBGKQMQBTXLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-6-12(11(2)14)7-4-5-8-13(12)15-9-10-16-13/h1H,4-10H2,2H3.
What are the key properties of 1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone?
1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone has a molecular weight of 222.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone is sourced from PubChem (CID 10082280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).