1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one

C14H24O4 — CID 105116599

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one
SMILESCCOCCC(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H24O4/c1-2-16-7-4-13(15)12-3-8-18-14(11-12)5-9-17-10-6-14/h12H,2-11H2,1H3
InChIKeyHKMWNYLQCBTRBT-UHFFFAOYSA-N
MW256.34 g/mol
LogP1.96
Rot. Bonds5

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one (PubChem CID 105116599) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one
PubChem CID105116599
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one
SMILESCCOCCC(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H24O4/c1-2-16-7-4-13(15)12-3-8-18-14(11-12)5-9-17-10-6-14/h12H,2-11H2,1H3
InChIKeyHKMWNYLQCBTRBT-UHFFFAOYSA-N
XLogP1.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-propoxypropan-1-one
CID 105116596
4-ethoxy-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-one
CID 105119058
2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone
CID 116590914
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-piperidin-4-ylpropan-1-one
CID 116563375
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116550718
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methylpentan-1-one
CID 79913667
4-methoxy-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-one
CID 79922076
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one
CID 116605977
1-(6-oxaspiro[4.5]decan-9-yl)heptan-1-one
CID 115787777
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-hydroxypentan-1-one
CID 103453831
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyridin-4-ylpropan-1-one
CID 105116552
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyrrolidin-3-ylethanone
CID 116583409

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one (CID 105116599) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one is CCOCCC(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one?
The InChIKey is HKMWNYLQCBTRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-2-16-7-4-13(15)12-3-8-18-14(11-12)5-9-17-10-6-14/h12H,2-11H2,1H3.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one has a molecular weight of 256.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one is sourced from PubChem (CID 105116599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).