1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one

C11H18O3 — CID 15122653

IUPAC1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one
SMILESCCC(=O)CC1CCCC12OCCO2
InChIInChI=1S/C11H18O3/c1-2-10(12)8-9-4-3-5-11(9)13-6-7-14-11/h9H,2-8H2,1H3
InChIKeyUTIRPTRLXDSXNT-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds3

About 1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one

1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one (PubChem CID 15122653) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one
PubChem CID15122653
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one
SMILESCCC(=O)CC1CCCC12OCCO2
InChIInChI=1S/C11H18O3/c1-2-10(12)8-9-4-3-5-11(9)13-6-7-14-11/h9H,2-8H2,1H3
InChIKeyUTIRPTRLXDSXNT-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-{1,4-Dioxaspiro[4.4]nonan-6-yl}ethan-1-one
CID 10442114
4-(2-Ethyl-1,3-dioxolan-2-yl)pentan-2-one
CID 10655154
3-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)octan-2-one
CID 25062353
1,4-Dioxaspiro[4.4]nonane-6-acetic acid, methyl ester
CID 11171635
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclopentan-1-one
CID 12452563
5-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)-3-hexanone
CID 13040590
2-(2-Methyl-1,3-dioxolan-2-yl)cyclohexanone
CID 13112445
3-(1,3-Dioxolan-2-ylmethyl)octane-2,7-dione
CID 14732298
3-[2-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)propan-2-yl]cyclopentan-1-one
CID 15122652
1,4-Dioxaspiro[4.11]hexadecane-7-carbaldehyde
CID 24976496
1-(2-Ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one
CID 134895321
5-Methyl-1-(2-propan-2-yl-1,3-dioxolan-2-yl)hexan-3-one
CID 134895324

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one?
The IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one (CID 15122653) is 1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one?
The canonical SMILES for 1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one is CCC(=O)CC1CCCC12OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one?
The InChIKey is UTIRPTRLXDSXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-10(12)8-9-4-3-5-11(9)13-6-7-14-11/h9H,2-8H2,1H3.
What are the key properties of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one?
1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.4]nonan-9-yl)butan-2-one is sourced from PubChem (CID 15122653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).