1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one

C12H22F2O3 — CID 142609530

IUPAC1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one
SMILESCC(=O)C(F)(F)OCCCCCCOC(C)C
InChIInChI=1S/C12H22F2O3/c1-10(2)16-8-6-4-5-7-9-17-12(13,14)11(3)15/h10H,4-9H2,1-3H3
InChIKeyXRIADDSAUDAHBX-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.17
Rot. Bonds10

About 1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one

1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one (PubChem CID 142609530) has the molecular formula C12H22F2O3 and a molecular weight of 252.30 g/mol. Its IUPAC name is 1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one
PubChem CID142609530
Molecular FormulaC12H22F2O3
Molecular Weight252.30 g/mol
Exact Mass252.15
IUPAC Name1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one
SMILESCC(=O)C(F)(F)OCCCCCCOC(C)C
InChIInChI=1S/C12H22F2O3/c1-10(2)16-8-6-4-5-7-9-17-12(13,14)11(3)15/h10H,4-9H2,1-3H3
InChIKeyXRIADDSAUDAHBX-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one?
The IUPAC name of 1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one (CID 142609530) is 1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one.
What is the SMILES notation for 1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one?
The canonical SMILES for 1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one is CC(=O)C(F)(F)OCCCCCCOC(C)C.
What is the InChIKey of 1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one?
The InChIKey is XRIADDSAUDAHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O3/c1-10(2)16-8-6-4-5-7-9-17-12(13,14)11(3)15/h10H,4-9H2,1-3H3.
What are the key properties of 1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one?
1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one has a molecular weight of 252.30 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one is sourced from PubChem (CID 142609530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).