(3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid

C25H39BrO4 — CID 87233210

IUPAC(3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid
SMILESCC(C)CCCCCCCCCCC[C@@H](O)C(CC=O)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C25H39BrO4/c1-20(2)12-10-8-6-4-3-5-7-9-11-13-23(28)25(18-19-27,24(29)30)21-14-16-22(26)17-15-21/h14-17,19-20,23,28H,3-13,18H2,1-2H3,(H,29,30)/t23-,25?/m1/s1
InChIKeyMPIVVEIZYDAEBM-XQZUBTRRSA-N
MW483.49 g/mol
LogP6.67
Rot. Bonds17

About (3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid

(3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid (PubChem CID 87233210) has the molecular formula C25H39BrO4 and a molecular weight of 483.49 g/mol. Its IUPAC name is (3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid.

Molecular Properties

Compound Name(3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid
PubChem CID87233210
Molecular FormulaC25H39BrO4
Molecular Weight483.49 g/mol
Exact Mass482.20
IUPAC Name(3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid
SMILESCC(C)CCCCCCCCCCC[C@@H](O)C(CC=O)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C25H39BrO4/c1-20(2)12-10-8-6-4-3-5-7-9-11-13-23(28)25(18-19-27,24(29)30)21-14-16-22(26)17-15-21/h14-17,19-20,23,28H,3-13,18H2,1-2H3,(H,29,30)/t23-,25?/m1/s1
InChIKeyMPIVVEIZYDAEBM-XQZUBTRRSA-N
XLogP6.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid
CID 87233212
(2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate
CID 86644999
2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid
CID 175011674
2-benzyl-8-methyl-2-phenylnonanoic acid
CID 154389519
2-(4-bromoanilino)-2,5-dimethylhexanoic acid
CID 60994545
2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid
CID 166317487
2-ethyl-6-methyl-2-phenylheptanoic acid
CID 83158043
2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid
CID 55233393
6-methyl-2,2-diphenylheptanoic acid
CID 141362939
4-bromobenzaldehyde;3-methylbutan-1-amine
CID 158618088
2-(4-bromophenyl)-2-methylpropanal
CID 10013947
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid?
The IUPAC name of (3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid (CID 87233210) is (3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid.
What is the SMILES notation for (3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid?
The canonical SMILES for (3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid is CC(C)CCCCCCCCCCC[C@@H](O)C(CC=O)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid?
The InChIKey is MPIVVEIZYDAEBM-XQZUBTRRSA-N. The full InChI is InChI=1S/C25H39BrO4/c1-20(2)12-10-8-6-4-3-5-7-9-11-13-23(28)25(18-19-27,24(29)30)21-14-16-22(26)17-15-21/h14-17,19-20,23,28H,3-13,18H2,1-2H3,(H,29,30)/t23-,25?/m1/s1.
What are the key properties of (3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid?
(3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid has a molecular weight of 483.49 g/mol, XLogP of 6.67, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-bromophenyl)-3-hydroxy-15-methyl-2-(2-oxoethyl)hexadecanoic acid is sourced from PubChem (CID 87233210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).