3-(difluoromethoxymethyl)-2,3-dimethyloctane

C12H24F2O — CID 123677409

IUPAC3-(difluoromethoxymethyl)-2,3-dimethyloctane
SMILESCCCCCC(C)(COC(F)F)C(C)C
InChIInChI=1S/C12H24F2O/c1-5-6-7-8-12(4,10(2)3)9-15-11(13)14/h10-11H,5-9H2,1-4H3
InChIKeyXMKJKXCALYNCBJ-UHFFFAOYSA-N
MW222.32 g/mol
LogP4.47
Rot. Bonds8

About 3-(difluoromethoxymethyl)-2,3-dimethyloctane

3-(difluoromethoxymethyl)-2,3-dimethyloctane (PubChem CID 123677409) has the molecular formula C12H24F2O and a molecular weight of 222.32 g/mol. Its IUPAC name is 3-(difluoromethoxymethyl)-2,3-dimethyloctane.

Molecular Properties

Compound Name3-(difluoromethoxymethyl)-2,3-dimethyloctane
PubChem CID123677409
Molecular FormulaC12H24F2O
Molecular Weight222.32 g/mol
Exact Mass222.18
IUPAC Name3-(difluoromethoxymethyl)-2,3-dimethyloctane
SMILESCCCCCC(C)(COC(F)F)C(C)C
InChIInChI=1S/C12H24F2O/c1-5-6-7-8-12(4,10(2)3)9-15-11(13)14/h10-11H,5-9H2,1-4H3
InChIKeyXMKJKXCALYNCBJ-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxymethyl)-2,3-dimethyloctane?
The IUPAC name of 3-(difluoromethoxymethyl)-2,3-dimethyloctane (CID 123677409) is 3-(difluoromethoxymethyl)-2,3-dimethyloctane.
What is the SMILES notation for 3-(difluoromethoxymethyl)-2,3-dimethyloctane?
The canonical SMILES for 3-(difluoromethoxymethyl)-2,3-dimethyloctane is CCCCCC(C)(COC(F)F)C(C)C.
What is the InChIKey of 3-(difluoromethoxymethyl)-2,3-dimethyloctane?
The InChIKey is XMKJKXCALYNCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2O/c1-5-6-7-8-12(4,10(2)3)9-15-11(13)14/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-(difluoromethoxymethyl)-2,3-dimethyloctane?
3-(difluoromethoxymethyl)-2,3-dimethyloctane has a molecular weight of 222.32 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxymethyl)-2,3-dimethyloctane is sourced from PubChem (CID 123677409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).