9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one

C12H18O4 — CID 135041201

IUPAC9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one
SMILESCC(=O)CC1CCC2(CCC1=O)OCCO2
InChIInChI=1S/C12H18O4/c1-9(13)8-10-2-4-12(5-3-11(10)14)15-6-7-16-12/h10H,2-8H2,1H3
InChIKeyKDXPCSFLRLNOMZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.47
Rot. Bonds2

About 9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one

9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one (PubChem CID 135041201) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one
PubChem CID135041201
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one
SMILESCC(=O)CC1CCC2(CCC1=O)OCCO2
InChIInChI=1S/C12H18O4/c1-9(13)8-10-2-4-12(5-3-11(10)14)15-6-7-16-12/h10H,2-8H2,1H3
InChIKeyKDXPCSFLRLNOMZ-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)octan-2-one
CID 25062353
3-[3-(1,3-Dioxolan-2-yl)propyl]cycloheptan-1-one
CID 13029105
3-(1,3-Dioxolan-2-ylmethyl)octane-2,7-dione
CID 14732298
5-Methyl-1-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one
CID 134895385
7-(2-Oxopropyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 289534
Methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
CID 10538113
7,10-Dioxadispiro[4.0.46.55]pentadecan-3-one
CID 10609189
Methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
CID 10708336
1-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-methylpropan-1-one
CID 13353114
3-[3-(2-Methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one
CID 14689320
8-Deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one
CID 101352171
9-Methyl-1,4-dioxaspiro[4.6]undecan-8-one
CID 12850524

Frequently Asked Questions

What is the IUPAC name of 9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one?
The IUPAC name of 9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one (CID 135041201) is 9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one.
What is the SMILES notation for 9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one?
The canonical SMILES for 9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one is CC(=O)CC1CCC2(CCC1=O)OCCO2.
What is the InChIKey of 9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one?
The InChIKey is KDXPCSFLRLNOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)8-10-2-4-12(5-3-11(10)14)15-6-7-16-12/h10H,2-8H2,1H3.
What are the key properties of 9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one?
9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one has a molecular weight of 226.27 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one is sourced from PubChem (CID 135041201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).