1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone

C9H12O3 — CID 13006366

IUPAC1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone
SMILESCC(=O)C1=CCCC12OCCO2
InChIInChI=1S/C9H12O3/c1-7(10)8-3-2-4-9(8)11-5-6-12-9/h3H,2,4-6H2,1H3
InChIKeyBLBZYQDXRKFGME-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds1

About 1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone

1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone (PubChem CID 13006366) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone
PubChem CID13006366
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone
SMILESCC(=O)C1=CCCC12OCCO2
InChIInChI=1S/C9H12O3/c1-7(10)8-3-2-4-9(8)11-5-6-12-9/h3H,2,4-6H2,1H3
InChIKeyBLBZYQDXRKFGME-UHFFFAOYSA-N
XLogP1.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxaspiro[4.4]non-8-en-7-one
CID 11480486
(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134856085
2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 10329698
(3aS,6aS)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11147943
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanone
CID 11819684
(3aR,6aS)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 12179764
(3aR,6aR)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 13700994
6-Ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 13700995
2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 19000571
(3aR,6aR)-6-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 59753787
(6aR)-6-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 124196166
(6aR)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 155164891

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone?
The IUPAC name of 1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone (CID 13006366) is 1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone?
The canonical SMILES for 1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone is CC(=O)C1=CCCC12OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone?
The InChIKey is BLBZYQDXRKFGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(10)8-3-2-4-9(8)11-5-6-12-9/h3H,2,4-6H2,1H3.
What are the key properties of 1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone?
1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)ethanone has a molecular weight of 168.19 g/mol, XLogP of 1.04, 1 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]non-8-en-9-yl)ethanone is sourced from PubChem (CID 13006366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).