(4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione

C14H25FO3 — CID 163464648

IUPAC(4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
SMILESCC(C)(C)OCC(=O)C[C@@H](F)CC(=O)C(C)(C)C
InChIInChI=1S/C14H25FO3/c1-13(2,3)12(17)8-10(15)7-11(16)9-18-14(4,5)6/h10H,7-9H2,1-6H3/t10-/m1/s1
InChIKeyBLXJSGPGARYMDD-SNVBAGLBSA-N
MW260.35 g/mol
LogP3.10
Rot. Bonds6

About (4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione

(4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione (PubChem CID 163464648) has the molecular formula C14H25FO3 and a molecular weight of 260.35 g/mol. Its IUPAC name is (4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione.

Molecular Properties

Compound Name(4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
PubChem CID163464648
Molecular FormulaC14H25FO3
Molecular Weight260.35 g/mol
Exact Mass260.18
IUPAC Name(4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
SMILESCC(C)(C)OCC(=O)C[C@@H](F)CC(=O)C(C)(C)C
InChIInChI=1S/C14H25FO3/c1-13(2,3)12(17)8-10(15)7-11(16)9-18-14(4,5)6/h10H,7-9H2,1-6H3/t10-/m1/s1
InChIKeyBLXJSGPGARYMDD-SNVBAGLBSA-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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
The IUPAC name of (4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione (CID 163464648) is (4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione.
What is the SMILES notation for (4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
The canonical SMILES for (4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione is CC(C)(C)OCC(=O)C[C@@H](F)CC(=O)C(C)(C)C.
What is the InChIKey of (4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
The InChIKey is BLXJSGPGARYMDD-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H25FO3/c1-13(2,3)12(17)8-10(15)7-11(16)9-18-14(4,5)6/h10H,7-9H2,1-6H3/t10-/m1/s1.
What are the key properties of (4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
(4S)-4-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 (4S)-4-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione is sourced from PubChem (CID 163464648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).