4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane

C15H31FO2 — CID 58969674

IUPAC4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane
SMILESCCOC(C(C)CC)C(F)CCOCC(C)CC
InChIInChI=1S/C15H31FO2/c1-6-12(4)11-17-10-9-14(16)15(18-8-3)13(5)7-2/h12-15H,6-11H2,1-5H3
InChIKeyOJAYOLBKFJORKN-UHFFFAOYSA-N
MW262.41 g/mol
LogP4.23
Rot. Bonds11

About 4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane

4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane (PubChem CID 58969674) has the molecular formula C15H31FO2 and a molecular weight of 262.41 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane
PubChem CID58969674
Molecular FormulaC15H31FO2
Molecular Weight262.41 g/mol
Exact Mass262.23
IUPAC Name4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane
SMILESCCOC(C(C)CC)C(F)CCOCC(C)CC
InChIInChI=1S/C15H31FO2/c1-6-12(4)11-17-10-9-14(16)15(18-8-3)13(5)7-2/h12-15H,6-11H2,1-5H3
InChIKeyOJAYOLBKFJORKN-UHFFFAOYSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane?
The IUPAC name of 4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane (CID 58969674) is 4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane.
What is the SMILES notation for 4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane?
The canonical SMILES for 4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane is CCOC(C(C)CC)C(F)CCOCC(C)CC.
What is the InChIKey of 4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane?
The InChIKey is OJAYOLBKFJORKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31FO2/c1-6-12(4)11-17-10-9-14(16)15(18-8-3)13(5)7-2/h12-15H,6-11H2,1-5H3.
What are the key properties of 4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane?
4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane has a molecular weight of 262.41 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane is sourced from PubChem (CID 58969674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).