propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate

C14H17BrO3 — CID 90211788

IUPACpropan-2-yl 4-(4-bromophenyl)-5-oxopentanoate
SMILESCC(C)OC(=O)CCC(C=O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO3/c1-10(2)18-14(17)8-5-12(9-16)11-3-6-13(15)7-4-11/h3-4,6-7,9-10,12H,5,8H2,1-2H3
InChIKeyOOPZSFYDMUSLBN-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.46
Rot. Bonds6

About propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate

propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate (PubChem CID 90211788) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-bromophenyl)-5-oxopentanoate
PubChem CID90211788
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namepropan-2-yl 4-(4-bromophenyl)-5-oxopentanoate
SMILESCC(C)OC(=O)CCC(C=O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO3/c1-10(2)18-14(17)8-5-12(9-16)11-3-6-13(15)7-4-11/h3-4,6-7,9-10,12H,5,8H2,1-2H3
InChIKeyOOPZSFYDMUSLBN-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate?
The IUPAC name of propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate (CID 90211788) is propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate.
What is the SMILES notation for propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate?
The canonical SMILES for propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate is CC(C)OC(=O)CCC(C=O)c1ccc(Br)cc1.
What is the InChIKey of propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate?
The InChIKey is OOPZSFYDMUSLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-10(2)18-14(17)8-5-12(9-16)11-3-6-13(15)7-4-11/h3-4,6-7,9-10,12H,5,8H2,1-2H3.
What are the key properties of propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate?
propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate has a molecular weight of 313.19 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-bromophenyl)-5-oxopentanoate is sourced from PubChem (CID 90211788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).