3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one

C9H18FO4P — CID 57017592

IUPAC3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one
SMILESCCCCC(F)C(=O)COP(C)(=O)OC
InChIInChI=1S/C9H18FO4P/c1-4-5-6-8(10)9(11)7-14-15(3,12)13-2/h8H,4-7H2,1-3H3
InChIKeyRECMKHDYBDBJEB-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.57
Rot. Bonds8

About 3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one

3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one (PubChem CID 57017592) has the molecular formula C9H18FO4P and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one.

Molecular Properties

Compound Name3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one
PubChem CID57017592
Molecular FormulaC9H18FO4P
Molecular Weight240.21 g/mol
Exact Mass240.09
IUPAC Name3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one
SMILESCCCCC(F)C(=O)COP(C)(=O)OC
InChIInChI=1S/C9H18FO4P/c1-4-5-6-8(10)9(11)7-14-15(3,12)13-2/h8H,4-7H2,1-3H3
InChIKeyRECMKHDYBDBJEB-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dimethoxyphosphoryl-3-fluorononan-2-one
CID 15003083
[(3R)-3-fluoro-2-oxoheptyl]phosphonic acid
CID 88645077
3,3-difluoro-1-[methoxy(methyl)phosphoryl]oxynonan-2-one
CID 57176391
1-[methoxy(methyl)phosphoryl]oxypentan-2-one
CID 88842238
methyl 2-fluorododecanoate
CID 86171800
methyl (2R)-2-fluorodecanoate
CID 11333185
ethyl (2R)-2-fluoroheptanoate
CID 102068873
(3-hydroxy-2-oxooctyl) dihydrogen phosphate
CID 87401680
fluoro 2-fluorohexanoate;hydrochloride
CID 174751179
2-fluorododecanoyl 2-fluorododecaneperoxoate
CID 175410514
phosphonooxymethyl 2-butyloctanoate
CID 155408275
2-fluoroundecanoic acid
CID 24976101

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one?
The IUPAC name of 3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one (CID 57017592) is 3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one.
What is the SMILES notation for 3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one?
The canonical SMILES for 3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one is CCCCC(F)C(=O)COP(C)(=O)OC.
What is the InChIKey of 3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one?
The InChIKey is RECMKHDYBDBJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FO4P/c1-4-5-6-8(10)9(11)7-14-15(3,12)13-2/h8H,4-7H2,1-3H3.
What are the key properties of 3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one?
3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one has a molecular weight of 240.21 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[methoxy(methyl)phosphoryl]oxyheptan-2-one is sourced from PubChem (CID 57017592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).