3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane

C33H48Br2O9 — CID 167558642

IUPAC3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
SMILESC.CC(C)(C)OC(=O)CCc1ccccc1Br.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=C(O)CCc1ccccc1Br
InChIInChI=1S/C13H17BrO2.C10H18O5.C9H9BrO2.CH4/c1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-8-4-2-1-3-7(8)5-6-9(11)12;/h4-7H,8-9H2,1-3H3;1-6H3;1-4H,5-6H2,(H,11,12);1H4
InChIKeyDIOASGXSSQJWPP-UHFFFAOYSA-N
MW748.55 g/mol
LogP9.70
Rot. Bonds6

About 3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane

3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane (PubChem CID 167558642) has the molecular formula C33H48Br2O9 and a molecular weight of 748.55 g/mol. Its IUPAC name is 3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane.

Molecular Properties

Compound Name3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
PubChem CID167558642
Molecular FormulaC33H48Br2O9
Molecular Weight748.55 g/mol
Exact Mass746.17
IUPAC Name3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
SMILESC.CC(C)(C)OC(=O)CCc1ccccc1Br.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=C(O)CCc1ccccc1Br
InChIInChI=1S/C13H17BrO2.C10H18O5.C9H9BrO2.CH4/c1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-8-4-2-1-3-7(8)5-6-9(11)12;/h4-7H,8-9H2,1-3H3;1-6H3;1-4H,5-6H2,(H,11,12);1H4
InChIKeyDIOASGXSSQJWPP-UHFFFAOYSA-N
XLogP9.70
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.55
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The IUPAC name of 3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane (CID 167558642) is 3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane.
What is the SMILES notation for 3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The canonical SMILES for 3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane is C.CC(C)(C)OC(=O)CCc1ccccc1Br.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=C(O)CCc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The InChIKey is DIOASGXSSQJWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2.C10H18O5.C9H9BrO2.CH4/c1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-8-4-2-1-3-7(8)5-6-9(11)12;/h4-7H,8-9H2,1-3H3;1-6H3;1-4H,5-6H2,(H,11,12);1H4.
What are the key properties of 3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane has a molecular weight of 748.55 g/mol, XLogP of 9.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane is sourced from PubChem (CID 167558642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).