ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate

C14H21BrO2 — CID 142474459

IUPACethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
SMILESCC.COC(=O)C(C)C(C)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2.C2H6/c1-8(9(2)12(14)15-3)10-4-6-11(13)7-5-10;1-2/h4-9H,1-3H3;1-2H3
InChIKeyUMGTXVUKWRYWOD-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.39
Rot. Bonds3

About ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate

ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate (PubChem CID 142474459) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
PubChem CID142474459
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Nameethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
SMILESCC.COC(=O)C(C)C(C)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2.C2H6/c1-8(9(2)12(14)15-3)10-4-6-11(13)7-5-10;1-2/h4-9H,1-3H3;1-2H3
InChIKeyUMGTXVUKWRYWOD-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
3-(4-bromophenyl)butan-2-yl carbamate
CID 140617164
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
2-amino-2-(4-bromophenyl)acetamide;ethane
CID 163255777
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334
methyl 2-(6-bromonaphthalen-2-yl)propanoate
CID 154165948

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate?
The IUPAC name of ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate (CID 142474459) is ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate.
What is the SMILES notation for ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate?
The canonical SMILES for ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate is CC.COC(=O)C(C)C(C)c1ccc(Br)cc1.
What is the InChIKey of ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate?
The InChIKey is UMGTXVUKWRYWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2.C2H6/c1-8(9(2)12(14)15-3)10-4-6-11(13)7-5-10;1-2/h4-9H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate?
ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate has a molecular weight of 301.22 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate is sourced from PubChem (CID 142474459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).