1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one

C13H20O3 — CID 10933111

IUPAC1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one
SMILESC/C=C1\CCC2(OCCO2)[C@H](CC(C)=O)C1
InChIInChI=1S/C13H20O3/c1-3-11-4-5-13(15-6-7-16-13)12(9-11)8-10(2)14/h3,12H,4-9H2,1-2H3/b11-3+/t12-/m1/s1
InChIKeyGLMGQCCBZODQDM-NDZKXSSTSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds2

About 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one

1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one (PubChem CID 10933111) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one
PubChem CID10933111
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one
SMILESC/C=C1\CCC2(OCCO2)[C@H](CC(C)=O)C1
InChIInChI=1S/C13H20O3/c1-3-11-4-5-13(15-6-7-16-13)12(9-11)8-10(2)14/h3,12H,4-9H2,1-2H3/b11-3+/t12-/m1/s1
InChIKeyGLMGQCCBZODQDM-NDZKXSSTSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one with MolForge

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Related Compounds

7-Prop-2-enyl-1,4-dioxaspiro[4.5]decan-8-one
CID 10878069
4-Methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 135016162
(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
CID 135020574
1-(7-Methylidene-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-one
CID 135084121
7-Cyclopent-2-en-1-yl-1,4-dioxaspiro[4.5]decan-8-one
CID 289533
9,9-Ethylenedioxybicyclo[3.3.1]non-2-en-7-one
CID 567531
(5R)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)non-7-en-2-one
CID 10999129
4'-Methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]non-3-ene]-2'-one
CID 21634172
Spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one
CID 10081784
Spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8-hexahydronaphthalene]-2'-one
CID 14063434
1-(1,3-Dioxolan-2-yl)-4,8-dimethylnon-7-en-1-one
CID 20293142
3-But-2-en-2-yl-4,4-dimethoxycyclohexan-1-one
CID 57102796

Frequently Asked Questions

What is the IUPAC name of 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one?
The IUPAC name of 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one (CID 10933111) is 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one.
What is the SMILES notation for 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one?
The canonical SMILES for 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one is C/C=C1\CCC2(OCCO2)[C@H](CC(C)=O)C1.
What is the InChIKey of 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one?
The InChIKey is GLMGQCCBZODQDM-NDZKXSSTSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-11-4-5-13(15-6-7-16-13)12(9-11)8-10(2)14/h3,12H,4-9H2,1-2H3/b11-3+/t12-/m1/s1.
What are the key properties of 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one?
1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one is sourced from PubChem (CID 10933111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).