1,1-difluoro-1-methoxy-5-propoxypentan-2-one

C9H16F2O3 — CID 162217486

IUPAC1,1-difluoro-1-methoxy-5-propoxypentan-2-one
SMILESCCCOCCCC(=O)C(F)(F)OC
InChIInChI=1S/C9H16F2O3/c1-3-6-14-7-4-5-8(12)9(10,11)13-2/h3-7H2,1-2H3
InChIKeyWGYXTWWGLWFIBQ-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.00
Rot. Bonds8

About 1,1-difluoro-1-methoxy-5-propoxypentan-2-one

1,1-difluoro-1-methoxy-5-propoxypentan-2-one (PubChem CID 162217486) has the molecular formula C9H16F2O3 and a molecular weight of 210.22 g/mol. Its IUPAC name is 1,1-difluoro-1-methoxy-5-propoxypentan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-methoxy-5-propoxypentan-2-one
PubChem CID162217486
Molecular FormulaC9H16F2O3
Molecular Weight210.22 g/mol
Exact Mass210.11
IUPAC Name1,1-difluoro-1-methoxy-5-propoxypentan-2-one
SMILESCCCOCCCC(=O)C(F)(F)OC
InChIInChI=1S/C9H16F2O3/c1-3-6-14-7-4-5-8(12)9(10,11)13-2/h3-7H2,1-2H3
InChIKeyWGYXTWWGLWFIBQ-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.00
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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Related Compounds

5-(2-butoxyethoxy)-1,1,1-trifluoropentan-2-one
CID 157126215
1-propoxyhenicosan-4-one
CID 157232243
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
1-(2,2,2-trifluoroethoxy)heptan-4-one
CID 61490504
1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one
CID 88916536
methyl 6-propoxyhexanoate
CID 68704998
methyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470261
methyl 4-heptoxybutanoate
CID 43378175
1-butoxybutane;propan-2-one
CID 18424800
2-[2-[1,1-difluoro-2-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-N,N-diethyl-2,2-difluoroacetamide
CID 161440423
methane;1-propoxybutane
CID 162202436
azane;1-propoxybutane
CID 87292575

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-methoxy-5-propoxypentan-2-one?
The IUPAC name of 1,1-difluoro-1-methoxy-5-propoxypentan-2-one (CID 162217486) is 1,1-difluoro-1-methoxy-5-propoxypentan-2-one.
What is the SMILES notation for 1,1-difluoro-1-methoxy-5-propoxypentan-2-one?
The canonical SMILES for 1,1-difluoro-1-methoxy-5-propoxypentan-2-one is CCCOCCCC(=O)C(F)(F)OC.
What is the InChIKey of 1,1-difluoro-1-methoxy-5-propoxypentan-2-one?
The InChIKey is WGYXTWWGLWFIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3/c1-3-6-14-7-4-5-8(12)9(10,11)13-2/h3-7H2,1-2H3.
What are the key properties of 1,1-difluoro-1-methoxy-5-propoxypentan-2-one?
1,1-difluoro-1-methoxy-5-propoxypentan-2-one has a molecular weight of 210.22 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-methoxy-5-propoxypentan-2-one is sourced from PubChem (CID 162217486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).