6-(difluoromethoxy)hexanoic acid

C7H12F2O3 — CID 169119011

IUPAC6-(difluoromethoxy)hexanoic acid
SMILESO=C(O)CCCCCOC(F)F
InChIInChI=1S/C7H12F2O3/c8-7(9)12-5-3-1-2-4-6(10)11/h7H,1-5H2,(H,10,11)
InChIKeyBTXHORBGDLZFEJ-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.87
Rot. Bonds7

About 6-(difluoromethoxy)hexanoic acid

6-(difluoromethoxy)hexanoic acid (PubChem CID 169119011) has the molecular formula C7H12F2O3 and a molecular weight of 182.17 g/mol. Its IUPAC name is 6-(difluoromethoxy)hexanoic acid.

Molecular Properties

Compound Name6-(difluoromethoxy)hexanoic acid
PubChem CID169119011
Molecular FormulaC7H12F2O3
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Name6-(difluoromethoxy)hexanoic acid
SMILESO=C(O)CCCCCOC(F)F
InChIInChI=1S/C7H12F2O3/c8-7(9)12-5-3-1-2-4-6(10)11/h7H,1-5H2,(H,10,11)
InChIKeyBTXHORBGDLZFEJ-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-tetradecoxyoctacosanoic acid
CID 123678388
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
6-(difluoromethoxy)hexan-1-ol
CID 169119350
8-hydroperoxyoctanoic acid
CID 91550474

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)hexanoic acid?
The IUPAC name of 6-(difluoromethoxy)hexanoic acid (CID 169119011) is 6-(difluoromethoxy)hexanoic acid.
What is the SMILES notation for 6-(difluoromethoxy)hexanoic acid?
The canonical SMILES for 6-(difluoromethoxy)hexanoic acid is O=C(O)CCCCCOC(F)F.
What is the InChIKey of 6-(difluoromethoxy)hexanoic acid?
The InChIKey is BTXHORBGDLZFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3/c8-7(9)12-5-3-1-2-4-6(10)11/h7H,1-5H2,(H,10,11).
What are the key properties of 6-(difluoromethoxy)hexanoic acid?
6-(difluoromethoxy)hexanoic acid has a molecular weight of 182.17 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)hexanoic acid is sourced from PubChem (CID 169119011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).