(5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione

C14H25FO3 — CID 163464651

IUPAC(5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
SMILESCC(C)(C)OCC(=O)CC[C@H](F)C(=O)C(C)(C)C
InChIInChI=1S/C14H25FO3/c1-13(2,3)12(17)11(15)8-7-10(16)9-18-14(4,5)6/h11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyIGHGIDNXBIHEFZ-NSHDSACASA-N
MW260.35 g/mol
LogP3.10
Rot. Bonds6

About (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione

(5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione (PubChem CID 163464651) has the molecular formula C14H25FO3 and a molecular weight of 260.35 g/mol. Its IUPAC name is (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione.

Molecular Properties

Compound Name(5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
PubChem CID163464651
Molecular FormulaC14H25FO3
Molecular Weight260.35 g/mol
Exact Mass260.18
IUPAC Name(5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
SMILESCC(C)(C)OCC(=O)CC[C@H](F)C(=O)C(C)(C)C
InChIInChI=1S/C14H25FO3/c1-13(2,3)12(17)11(15)8-7-10(16)9-18-14(4,5)6/h11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyIGHGIDNXBIHEFZ-NSHDSACASA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R)-6,6-difluoro-2-methyloxepan-2-yl]-2,2-dimethylpropan-1-one
CID 117827888
1-[(2R)-6-fluoro-2,6-dimethyloxepan-2-yl]-2,2-dimethylpropan-1-one
CID 117827995
1-[(2R)-5-fluoro-2,5-dimethyloxan-2-yl]-2,2-dimethylpropan-1-one
CID 117828036
1-[2-(Fluoromethyl)oxolan-2-yl]-2,2-dimethylbutan-1-one
CID 130457176
(4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
CID 163464648
(4R)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
CID 163464649
(5R)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
CID 163464650
12,12,13,13,14,14-Hexamethyl-oxacyclotetradecan-3-one
CID 67248609
2-Ethoxy-2-methyldecan-3-one
CID 116710076
2-Methoxy-2-methyl-8-(2-methylbutan-2-yloxy)octan-3-one
CID 117718386
7-(3,3-Dimethylbutoxy)-7-methyloctan-2-one
CID 123187704
2-Methoxy-2-methyl-8-[(2-methylpropan-2-yl)oxy]octan-3-one
CID 126552768

Frequently Asked Questions

What is the IUPAC name of (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
The IUPAC name of (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione (CID 163464651) is (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione.
What is the SMILES notation for (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
The canonical SMILES for (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione is CC(C)(C)OCC(=O)CC[C@H](F)C(=O)C(C)(C)C.
What is the InChIKey of (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
The InChIKey is IGHGIDNXBIHEFZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H25FO3/c1-13(2,3)12(17)11(15)8-7-10(16)9-18-14(4,5)6/h11H,7-9H2,1-6H3/t11-/m0/s1.
What are the key properties of (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
(5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione has a molecular weight of 260.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione is sourced from PubChem (CID 163464651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).