methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C13H14F4O4 — CID 145399399

IUPACmethyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCOC(=O)CC(C)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H14F4O4/c1-6(3-10(19)20-2)9(18)5-21-13-11(16)7(14)4-8(15)12(13)17/h4,6,9,18H,3,5H2,1-2H3
InChIKeyGOCJUESIFAUBIK-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.18
Rot. Bonds6

About methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 145399399) has the molecular formula C13H14F4O4 and a molecular weight of 310.24 g/mol. Its IUPAC name is methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID145399399
Molecular FormulaC13H14F4O4
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Namemethyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCOC(=O)CC(C)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H14F4O4/c1-6(3-10(19)20-2)9(18)5-21-13-11(16)7(14)4-8(15)12(13)17/h4,6,9,18H,3,5H2,1-2H3
InChIKeyGOCJUESIFAUBIK-UHFFFAOYSA-N
XLogP2.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
1,2,4,5-tetrafluoro-3-(2-methylpropoxy)benzene
CID 58298374
1-(2,3,5,6-tetrafluorophenoxy)butan-2-ol
CID 103289730
methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103288839
4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
CID 142460459
(2R)-1-(2,3,5,6-tetrafluorophenoxy)propan-2-amine
CID 103289142
methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 126729026
methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103289999
ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103290033
2-methyl-2-(propan-2-ylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanamide
CID 103290137
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
2-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 22134602

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 145399399) is methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is COC(=O)CC(C)C(O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is GOCJUESIFAUBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O4/c1-6(3-10(19)20-2)9(18)5-21-13-11(16)7(14)4-8(15)12(13)17/h4,6,9,18H,3,5H2,1-2H3.
What are the key properties of methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 310.24 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 145399399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).