1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane

C13H26F2O2 — CID 88975412

IUPAC1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane
SMILESCCOC(C)C(C)OCCCC(F)(F)C(C)C
InChIInChI=1S/C13H26F2O2/c1-6-16-11(4)12(5)17-9-7-8-13(14,15)10(2)3/h10-12H,6-9H2,1-5H3
InChIKeyRDCYWHHCSAXKEV-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.89
Rot. Bonds9

About 1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane

1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane (PubChem CID 88975412) has the molecular formula C13H26F2O2 and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane.

Molecular Properties

Compound Name1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane
PubChem CID88975412
Molecular FormulaC13H26F2O2
Molecular Weight252.34 g/mol
Exact Mass252.19
IUPAC Name1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane
SMILESCCOC(C)C(C)OCCCC(F)(F)C(C)C
InChIInChI=1S/C13H26F2O2/c1-6-16-11(4)12(5)17-9-7-8-13(14,15)10(2)3/h10-12H,6-9H2,1-5H3
InChIKeyRDCYWHHCSAXKEV-UHFFFAOYSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.89
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 1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane?
The IUPAC name of 1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane (CID 88975412) is 1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane.
What is the SMILES notation for 1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane?
The canonical SMILES for 1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane is CCOC(C)C(C)OCCCC(F)(F)C(C)C.
What is the InChIKey of 1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane?
The InChIKey is RDCYWHHCSAXKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2O2/c1-6-16-11(4)12(5)17-9-7-8-13(14,15)10(2)3/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane?
1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane has a molecular weight of 252.34 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhexane is sourced from PubChem (CID 88975412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).