2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid

C14H17BrO6 — CID 68671812

IUPAC2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(CO)(Oc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrO6/c1-3-9(2)20-13(19)14(8-16,12(17)18)21-11-6-4-10(15)5-7-11/h4-7,9,16H,3,8H2,1-2H3,(H,17,18)
InChIKeyCMFGFRIRXYPZDF-UHFFFAOYSA-N
MW361.19 g/mol
LogP1.99
Rot. Bonds7

About 2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid

2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid (PubChem CID 68671812) has the molecular formula C14H17BrO6 and a molecular weight of 361.19 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid
PubChem CID68671812
Molecular FormulaC14H17BrO6
Molecular Weight361.19 g/mol
Exact Mass360.02
IUPAC Name2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(CO)(Oc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrO6/c1-3-9(2)20-13(19)14(8-16,12(17)18)21-11-6-4-10(15)5-7-11/h4-7,9,16H,3,8H2,1-2H3,(H,17,18)
InChIKeyCMFGFRIRXYPZDF-UHFFFAOYSA-N
XLogP1.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989393
butan-2-yl N-(4-bromophenoxy)-N-methylcarbamate
CID 89275239
2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid
CID 69337835
[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280
2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid
CID 70575275
2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid
CID 88932542
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane
CID 70575274
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid
CID 70528205

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid?
The IUPAC name of 2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid (CID 68671812) is 2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid?
The canonical SMILES for 2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid is CCC(C)OC(=O)C(CO)(Oc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid?
The InChIKey is CMFGFRIRXYPZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO6/c1-3-9(2)20-13(19)14(8-16,12(17)18)21-11-6-4-10(15)5-7-11/h4-7,9,16H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid?
2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid has a molecular weight of 361.19 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid is sourced from PubChem (CID 68671812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).