3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one

C16H28O2 — CID 23149554

IUPAC3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one
SMILESCC1CCOC(=O)CCCCCCCC2CC2C1
InChIInChI=1S/C16H28O2/c1-13-9-10-18-16(17)8-6-4-2-3-5-7-14-12-15(14)11-13/h13-15H,2-12H2,1H3
InChIKeyAGXSFHYVBQSCAX-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.33
Rot. Bonds

About 3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one

3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one (PubChem CID 23149554) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one.

Molecular Properties

Compound Name3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one
PubChem CID23149554
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one
SMILESCC1CCOC(=O)CCCCCCCC2CC2C1
InChIInChI=1S/C16H28O2/c1-13-9-10-18-16(17)8-6-4-2-3-5-7-14-12-15(14)11-13/h13-15H,2-12H2,1H3
InChIKeyAGXSFHYVBQSCAX-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one?
The IUPAC name of 3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one (CID 23149554) is 3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one.
What is the SMILES notation for 3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one?
The canonical SMILES for 3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one is CC1CCOC(=O)CCCCCCCC2CC2C1.
What is the InChIKey of 3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one?
The InChIKey is AGXSFHYVBQSCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-13-9-10-18-16(17)8-6-4-2-3-5-7-14-12-15(14)11-13/h13-15H,2-12H2,1H3.
What are the key properties of 3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one?
3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one has a molecular weight of 252.40 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one is sourced from PubChem (CID 23149554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).