1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate

C16H21BrO4 — CID 91708623

IUPAC1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1ccccc1Br
InChIInChI=1S/C16H21BrO4/c1-12(2)10-20-15(18)8-5-9-16(19)21-11-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyUJTPVNQGFPMUHG-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.86
Rot. Bonds8

About 1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate

1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate (PubChem CID 91708623) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is 1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
PubChem CID91708623
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1ccccc1Br
InChIInChI=1S/C16H21BrO4/c1-12(2)10-20-15(18)8-5-9-16(19)21-11-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyUJTPVNQGFPMUHG-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate
CID 82824277
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708965
(2-bromophenyl)methyl (2S)-2-aminopropanoate
CID 82823528
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273925
bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351
(2-bromophenyl)methyl 2-(methylamino)acetate
CID 82824076
1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91709143
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate (CID 91708623) is 1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate is CC(C)COC(=O)CCCC(=O)OCc1ccccc1Br.
What is the InChIKey of 1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The InChIKey is UJTPVNQGFPMUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO4/c1-12(2)10-20-15(18)8-5-9-16(19)21-11-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of 1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate has a molecular weight of 357.24 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91708623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).