1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one

C15H26O3 — CID 152746966

IUPAC1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one
SMILESCCCCCC(=O)CCC1CCCC12OCCO2
InChIInChI=1S/C15H26O3/c1-2-3-4-7-14(16)9-8-13-6-5-10-15(13)17-11-12-18-15/h13H,2-12H2,1H3
InChIKeyVOPJOTOTLOJOFA-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.46
Rot. Bonds7

About 1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one

1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one (PubChem CID 152746966) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one
PubChem CID152746966
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one
SMILESCCCCCC(=O)CCC1CCCC12OCCO2
InChIInChI=1S/C15H26O3/c1-2-3-4-7-14(16)9-8-13-6-5-10-15(13)17-11-12-18-15/h13H,2-12H2,1H3
InChIKeyVOPJOTOTLOJOFA-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]propanehydrazide
CID 7336205
2-[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]acetic acid
CID 98041281
1-cyclopentylpentadecan-3-one
CID 114969105
1-(oxolan-2-yl)undecan-4-one
CID 114976697
1-cyclopentylhenicosan-4-one
CID 521722
1-(oxan-4-yl)dodecan-5-one
CID 114192976
pentadecane-2,7-dione
CID 15360002
1-cyclopropyltritriacontan-16-one
CID 175774225
1-methoxy-6-(3-oxononyl)-1-azaspiro[4.5]decan-2-one
CID 164681516
2-(1,4-dioxaspiro[4.5]decan-6-yl)-N,N-dimethylacetamide
CID 121001643
7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 22792207
pentacosane-7,19-dione
CID 139254510

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one?
The IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one (CID 152746966) is 1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one?
The canonical SMILES for 1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one is CCCCCC(=O)CCC1CCCC12OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one?
The InChIKey is VOPJOTOTLOJOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-2-3-4-7-14(16)9-8-13-6-5-10-15(13)17-11-12-18-15/h13H,2-12H2,1H3.
What are the key properties of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one?
1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one has a molecular weight of 254.37 g/mol, XLogP of 3.46, 7 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)octan-3-one is sourced from PubChem (CID 152746966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).