1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one

C12H18O3 — CID 135084121

IUPAC1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one
SMILESC=C1CC2(CCC1CC(C)=O)OCCO2
InChIInChI=1S/C12H18O3/c1-9-8-12(14-5-6-15-12)4-3-11(9)7-10(2)13/h11H,1,3-8H2,2H3
InChIKeyAATLRUWYQHTETH-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About 1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one

1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one (PubChem CID 135084121) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one.

Molecular Properties

Compound Name1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one
PubChem CID135084121
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one
SMILESC=C1CC2(CCC1CC(C)=O)OCCO2
InChIInChI=1S/C12H18O3/c1-9-8-12(14-5-6-15-12)4-3-11(9)7-10(2)13/h11H,1,3-8H2,2H3
InChIKeyAATLRUWYQHTETH-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Prop-2-enyl-1,4-dioxaspiro[4.5]decan-8-one
CID 10878069
1-(8-Vinyl-1,4-dioxaspiro[4.5]dec-8-yl)acetone
CID 11053303
5-(1,4-Dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one
CID 58562831
1-{1,4-Dioxaspiro[4.5]decan-8-YL}propan-2-one
CID 59037623
4-[1-(1,4-Dioxaspiro[4.5]decan-8-yl)ethenyl]cyclohexan-1-one
CID 91147384
Spiro[1,3-dioxolane-2,7'-3,4,4a,5,6,8-hexahydronaphthalene]-2'-one
CID 134580097
1-(1,4-Dioxaspiro[4.5]decan-8-yl)propan-2-one;molecular hydrogen
CID 161524866
1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one
CID 168910543
methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
CID 10879306
1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one
CID 10933111
1-(6,8-Dimethyl-7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one
CID 10966568
Ethyl 2-(1,4-dioxaspiro[4.5]dec-8-yl)acrylate
CID 24975731

Frequently Asked Questions

What is the IUPAC name of 1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one?
The IUPAC name of 1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one (CID 135084121) is 1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one.
What is the SMILES notation for 1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one?
The canonical SMILES for 1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one is C=C1CC2(CCC1CC(C)=O)OCCO2.
What is the InChIKey of 1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one?
The InChIKey is AATLRUWYQHTETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9-8-12(14-5-6-15-12)4-3-11(9)7-10(2)13/h11H,1,3-8H2,2H3.
What are the key properties of 1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one?
1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one is sourced from PubChem (CID 135084121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).