ethane;3-methyl-9-oxabicyclo[3.3.1]nonane

C13H28O — CID 156845616

IUPACethane;3-methyl-9-oxabicyclo[3.3.1]nonane
SMILESCC.CC.CC1CC2CCCC(C1)O2
InChIInChI=1S/C9H16O.2C2H6/c1-7-5-8-3-2-4-9(6-7)10-8;2*1-2/h7-9H,2-6H2,1H3;2*1-2H3
InChIKeyHJPPGEABFAFYLJ-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.41
Rot. Bonds

About ethane;3-methyl-9-oxabicyclo[3.3.1]nonane

ethane;3-methyl-9-oxabicyclo[3.3.1]nonane (PubChem CID 156845616) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is ethane;3-methyl-9-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Nameethane;3-methyl-9-oxabicyclo[3.3.1]nonane
PubChem CID156845616
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Nameethane;3-methyl-9-oxabicyclo[3.3.1]nonane
SMILESCC.CC.CC1CC2CCCC(C1)O2
InChIInChI=1S/C9H16O.2C2H6/c1-7-5-8-3-2-4-9(6-7)10-8;2*1-2/h7-9H,2-6H2,1H3;2*1-2H3
InChIKeyHJPPGEABFAFYLJ-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-9-oxabicyclo[3.3.1]nonane?
The IUPAC name of ethane;3-methyl-9-oxabicyclo[3.3.1]nonane (CID 156845616) is ethane;3-methyl-9-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for ethane;3-methyl-9-oxabicyclo[3.3.1]nonane?
The canonical SMILES for ethane;3-methyl-9-oxabicyclo[3.3.1]nonane is CC.CC.CC1CC2CCCC(C1)O2.
What is the InChIKey of ethane;3-methyl-9-oxabicyclo[3.3.1]nonane?
The InChIKey is HJPPGEABFAFYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O.2C2H6/c1-7-5-8-3-2-4-9(6-7)10-8;2*1-2/h7-9H,2-6H2,1H3;2*1-2H3.
What are the key properties of ethane;3-methyl-9-oxabicyclo[3.3.1]nonane?
ethane;3-methyl-9-oxabicyclo[3.3.1]nonane has a molecular weight of 200.37 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-9-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 156845616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).