ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane

C40H72Br6O11 — CID 157217527

IUPACethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane
SMILESBrC(Br)(Br)Br.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Oc1ccc(CBr)cc1.CCOC(=O)C(C)(C)Oc1ccc(CO)cc1.OCc1ccc(O)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C13H17BrO3.C13H18O4.C7H8O2.C6H11BrO2.CBr4.9H2/c2*1-4-16-12(15)13(2,3)17-11-7-5-10(9-14)6-8-11;8-5-6-1-3-7(9)4-2-6;1-4-9-5(8)6(2,3)7;2-1(3,4)5;;;;;;;;;/h5-8H,4,9H2,1-3H3;5-8,14H,4,9H2,1-3H3;1-4,8-9H,5H2;4H2,1-3H3;;9*1H
InChIKeyASPCGSUUUMYRMD-UHFFFAOYSA-N
MW1208.43 g/mol
LogP13.20
Rot. Bonds13

About ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane

ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane (PubChem CID 157217527) has the molecular formula C40H72Br6O11 and a molecular weight of 1208.43 g/mol. Its IUPAC name is ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane.

Molecular Properties

Compound Nameethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane
PubChem CID157217527
Molecular FormulaC40H72Br6O11
Molecular Weight1208.43 g/mol
Exact Mass1202.02
IUPAC Nameethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane
SMILESBrC(Br)(Br)Br.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Oc1ccc(CBr)cc1.CCOC(=O)C(C)(C)Oc1ccc(CO)cc1.OCc1ccc(O)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C13H17BrO3.C13H18O4.C7H8O2.C6H11BrO2.CBr4.9H2/c2*1-4-16-12(15)13(2,3)17-11-7-5-10(9-14)6-8-11;8-5-6-1-3-7(9)4-2-6;1-4-9-5(8)6(2,3)7;2-1(3,4)5;;;;;;;;;/h5-8H,4,9H2,1-3H3;5-8,14H,4,9H2,1-3H3;1-4,8-9H,5H2;4H2,1-3H3;;9*1H
InChIKeyASPCGSUUUMYRMD-UHFFFAOYSA-N
XLogP13.20
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.43
LogP ≤ 513.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane?
The IUPAC name of ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane (CID 157217527) is ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane.
What is the SMILES notation for ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane?
The canonical SMILES for ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane is BrC(Br)(Br)Br.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Oc1ccc(CBr)cc1.CCOC(=O)C(C)(C)Oc1ccc(CO)cc1.OCc1ccc(O)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane?
The InChIKey is ASPCGSUUUMYRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3.C13H18O4.C7H8O2.C6H11BrO2.CBr4.9H2/c2*1-4-16-12(15)13(2,3)17-11-7-5-10(9-14)6-8-11;8-5-6-1-3-7(9)4-2-6;1-4-9-5(8)6(2,3)7;2-1(3,4)5;;;;;;;;;/h5-8H,4,9H2,1-3H3;5-8,14H,4,9H2,1-3H3;1-4,8-9H,5H2;4H2,1-3H3;;9*1H.
What are the key properties of ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane?
ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane has a molecular weight of 1208.43 g/mol, XLogP of 13.20, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane is sourced from PubChem (CID 157217527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).