3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride

C16H23FO3 — CID 118069123

IUPAC3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride
SMILESCC(C)CC(C)C(OCOCc1ccccc1)C(=O)F
InChIInChI=1S/C16H23FO3/c1-12(2)9-13(3)15(16(17)18)20-11-19-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3
InChIKeyGRWGPHZNBZTZQB-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.72
Rot. Bonds9

About 3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride

3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride (PubChem CID 118069123) has the molecular formula C16H23FO3 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride.

Molecular Properties

Compound Name3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride
PubChem CID118069123
Molecular FormulaC16H23FO3
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride
SMILESCC(C)CC(C)C(OCOCc1ccccc1)C(=O)F
InChIInChI=1S/C16H23FO3/c1-12(2)9-13(3)15(16(17)18)20-11-19-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3
InChIKeyGRWGPHZNBZTZQB-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid
CID 59347976
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
(4R,5R)-4-methyl-5-phenyl-5-(phenylmethoxymethoxy)pentan-2-one
CID 102092481
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(3R)-5-methyl-3-phenylmethoxyhexan-2-one
CID 11042263
(E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol
CID 14194136
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
(2S)-4-methyl-2-phenylmethoxypentanamide
CID 141033880
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride?
The IUPAC name of 3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride (CID 118069123) is 3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride.
What is the SMILES notation for 3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride?
The canonical SMILES for 3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride is CC(C)CC(C)C(OCOCc1ccccc1)C(=O)F.
What is the InChIKey of 3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride?
The InChIKey is GRWGPHZNBZTZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3/c1-12(2)9-13(3)15(16(17)18)20-11-19-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3.
What are the key properties of 3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride?
3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride has a molecular weight of 282.35 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride is sourced from PubChem (CID 118069123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).