4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one

C12H19ClO2 — CID 79921451

IUPAC4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
SMILESO=C(CCCCl)C1CCOC2(CCC2)C1
InChIInChI=1S/C12H19ClO2/c13-7-1-3-11(14)10-4-8-15-12(9-10)5-2-6-12/h10H,1-9H2
InChIKeyWKMNJPMTTMUWKC-UHFFFAOYSA-N
MW230.73 g/mol
LogP2.92
Rot. Bonds4

About 4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one

4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one (PubChem CID 79921451) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is 4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
PubChem CID79921451
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
SMILESO=C(CCCCl)C1CCOC2(CCC2)C1
InChIInChI=1S/C12H19ClO2/c13-7-1-3-11(14)10-4-8-15-12(9-10)5-2-6-12/h10H,1-9H2
InChIKeyWKMNJPMTTMUWKC-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-oxaspiro[4.5]decan-9-yl)heptan-1-one
CID 115787777
4-methoxy-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-one
CID 79922076
4-ethoxy-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-one
CID 105119058
1-(5-oxaspiro[3.5]nonan-8-yl)-3-piperidin-4-ylpropan-1-one
CID 116563307
2-methylsulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921956
3-amino-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
CID 116555810
1-(6-oxaspiro[4.5]decan-9-yl)-3-piperidin-4-yloxypropan-1-one
CID 116572227
1-(6-oxaspiro[4.5]decan-9-yl)-2-(prop-2-ynylamino)ethanone
CID 116589412
2-[1-(methylamino)cyclohexyl]-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 116575346
1-(5-oxaspiro[3.5]nonan-8-yl)-2-piperidin-3-ylethanone
CID 116564109
8-(3-chloropropyl)-5-oxaspiro[3.5]nonane
CID 79923660
3-amino-4,4-dimethyl-1-(5-oxaspiro[3.5]nonan-8-yl)pentan-1-one
CID 116608371

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one (CID 79921451) is 4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one is O=C(CCCCl)C1CCOC2(CCC2)C1.
What is the InChIKey of 4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one?
The InChIKey is WKMNJPMTTMUWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2/c13-7-1-3-11(14)10-4-8-15-12(9-10)5-2-6-12/h10H,1-9H2.
What are the key properties of 4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one?
4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one has a molecular weight of 230.73 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one is sourced from PubChem (CID 79921451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).