6-decyl-7-oxabicyclo[4.1.0]heptan-2-one

C16H28O2 — CID 71380450

IUPAC6-decyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCCCCCCCCCCC12CCCC(=O)C1O2
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(17)15(16)18-16/h15H,2-13H2,1H3
InChIKeyVBMCEHUOKGMJFS-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.41
Rot. Bonds9

About 6-decyl-7-oxabicyclo[4.1.0]heptan-2-one

6-decyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 71380450) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 6-decyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name6-decyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID71380450
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name6-decyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCCCCCCCCCCC12CCCC(=O)C1O2
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(17)15(16)18-16/h15H,2-13H2,1H3
InChIKeyVBMCEHUOKGMJFS-UHFFFAOYSA-N
XLogP4.41
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 11807429
6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 135065825
(1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one
CID 130844481
2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one
CID 70469533
2-octylcyclohexane-1,3-dione
CID 102322610
4,4-dipentylcycloheptan-1-one
CID 54342464
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
1-nonyl-2-oxocyclopentane-1-carbonitrile
CID 65392753
2,3-dimethyl-2-octylcyclohexan-1-one
CID 66609524
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 19089413
(3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one
CID 46896868

Frequently Asked Questions

What is the IUPAC name of 6-decyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 6-decyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 71380450) is 6-decyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 6-decyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 6-decyl-7-oxabicyclo[4.1.0]heptan-2-one is CCCCCCCCCCC12CCCC(=O)C1O2.
What is the InChIKey of 6-decyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is VBMCEHUOKGMJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(17)15(16)18-16/h15H,2-13H2,1H3.
What are the key properties of 6-decyl-7-oxabicyclo[4.1.0]heptan-2-one?
6-decyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 252.40 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 71380450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).