(2S,3R)-3-fluoro-3-methyl-2-octyloxane

C14H27FO — CID 11183835

IUPAC(2S,3R)-3-fluoro-3-methyl-2-octyloxane
SMILESCCCCCCCC[C@@H]1OCCC[C@@]1(C)F
InChIInChI=1S/C14H27FO/c1-3-4-5-6-7-8-10-13-14(2,15)11-9-12-16-13/h13H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyGMEFMDYGJRXDKX-UONOGXRCSA-N
MW230.37 g/mol
LogP4.64
Rot. Bonds7

About (2S,3R)-3-fluoro-3-methyl-2-octyloxane

(2S,3R)-3-fluoro-3-methyl-2-octyloxane (PubChem CID 11183835) has the molecular formula C14H27FO and a molecular weight of 230.37 g/mol. Its IUPAC name is (2S,3R)-3-fluoro-3-methyl-2-octyloxane.

Molecular Properties

Compound Name(2S,3R)-3-fluoro-3-methyl-2-octyloxane
PubChem CID11183835
Molecular FormulaC14H27FO
Molecular Weight230.37 g/mol
Exact Mass230.20
IUPAC Name(2S,3R)-3-fluoro-3-methyl-2-octyloxane
SMILESCCCCCCCC[C@@H]1OCCC[C@@]1(C)F
InChIInChI=1S/C14H27FO/c1-3-4-5-6-7-8-10-13-14(2,15)11-9-12-16-13/h13H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyGMEFMDYGJRXDKX-UONOGXRCSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 54.64
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 (2S,3R)-3-fluoro-3-methyl-2-octyloxane?
The IUPAC name of (2S,3R)-3-fluoro-3-methyl-2-octyloxane (CID 11183835) is (2S,3R)-3-fluoro-3-methyl-2-octyloxane.
What is the SMILES notation for (2S,3R)-3-fluoro-3-methyl-2-octyloxane?
The canonical SMILES for (2S,3R)-3-fluoro-3-methyl-2-octyloxane is CCCCCCCC[C@@H]1OCCC[C@@]1(C)F.
What is the InChIKey of (2S,3R)-3-fluoro-3-methyl-2-octyloxane?
The InChIKey is GMEFMDYGJRXDKX-UONOGXRCSA-N. The full InChI is InChI=1S/C14H27FO/c1-3-4-5-6-7-8-10-13-14(2,15)11-9-12-16-13/h13H,3-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2S,3R)-3-fluoro-3-methyl-2-octyloxane?
(2S,3R)-3-fluoro-3-methyl-2-octyloxane has a molecular weight of 230.37 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-fluoro-3-methyl-2-octyloxane is sourced from PubChem (CID 11183835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).