3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

C16H17F5O5 — CID 156762066

IUPAC3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCC(C)OC(=O)C(O)(C(=O)OCc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F5O5/c1-3-10(2)26-13(23)14(24,15(17,18)16(19,20)21)12(22)25-9-11-7-5-4-6-8-11/h4-8,10,24H,3,9H2,1-2H3
InChIKeyBZWZQITZTBPVCU-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.00
Rot. Bonds7

About 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (PubChem CID 156762066) has the molecular formula C16H17F5O5 and a molecular weight of 384.30 g/mol. Its IUPAC name is 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
PubChem CID156762066
Molecular FormulaC16H17F5O5
Molecular Weight384.30 g/mol
Exact Mass384.10
IUPAC Name3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCC(C)OC(=O)C(O)(C(=O)OCc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F5O5/c1-3-10(2)26-13(23)14(24,15(17,18)16(19,20)21)12(22)25-9-11-7-5-4-6-8-11/h4-8,10,24H,3,9H2,1-2H3
InChIKeyBZWZQITZTBPVCU-UHFFFAOYSA-N
XLogP3.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate with MolForge

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Related Compounds

butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 162994134
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
benzyl 2-amino-2-hydroxypropanoate
CID 67630480

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The IUPAC name of 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (CID 156762066) is 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is CCC(C)OC(=O)C(O)(C(=O)OCc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The InChIKey is BZWZQITZTBPVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5O5/c1-3-10(2)26-13(23)14(24,15(17,18)16(19,20)21)12(22)25-9-11-7-5-4-6-8-11/h4-8,10,24H,3,9H2,1-2H3.
What are the key properties of 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate has a molecular weight of 384.30 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is sourced from PubChem (CID 156762066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).