5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid

C16H17F3O5 — CID 172558844

IUPAC5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
SMILESO=C(O)C(CCCC1OC=CO1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3O5/c17-16(18,19)15(14(20)21,8-4-7-13-22-9-10-23-13)24-11-12-5-2-1-3-6-12/h1-3,5-6,9-10,13H,4,7-8,11H2,(H,20,21)
InChIKeyWLUIKJVQSVRPQM-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.60
Rot. Bonds8

About 5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid

5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid (PubChem CID 172558844) has the molecular formula C16H17F3O5 and a molecular weight of 346.30 g/mol. Its IUPAC name is 5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
PubChem CID172558844
Molecular FormulaC16H17F3O5
Molecular Weight346.30 g/mol
Exact Mass346.10
IUPAC Name5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
SMILESO=C(O)C(CCCC1OC=CO1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3O5/c17-16(18,19)15(14(20)21,8-4-7-13-22-9-10-23-13)24-11-12-5-2-1-3-6-12/h1-3,5-6,9-10,13H,4,7-8,11H2,(H,20,21)
InChIKeyWLUIKJVQSVRPQM-UHFFFAOYSA-N
XLogP3.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylmethoxy-5-[[(2S)-pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pentanoic acid
CID 163376954
tert-butyl N-[6-bromo-2-[[[(2R)-6-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)hexanoyl]amino]carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 172558848
2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid
CID 150922519
tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
CID 162772727
1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
CID 163507187
benzyl 1,3-dioxole-2-carboxylate
CID 91151024
(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
CID 163534976
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid (CID 172558844) is 5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid is O=C(O)C(CCCC1OC=CO1)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid?
The InChIKey is WLUIKJVQSVRPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O5/c17-16(18,19)15(14(20)21,8-4-7-13-22-9-10-23-13)24-11-12-5-2-1-3-6-12/h1-3,5-6,9-10,13H,4,7-8,11H2,(H,20,21).
What are the key properties of 5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid?
5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid has a molecular weight of 346.30 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 172558844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).