2-(4-bromophenyl)-4-methylhexanoic acid

C13H17BrO2 — CID 79440321

IUPAC2-(4-bromophenyl)-4-methylhexanoic acid
SMILESCCC(C)CC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO2/c1-3-9(2)8-12(13(15)16)10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,15,16)
InChIKeyCHTDTDNVEUQLDX-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.05
Rot. Bonds5

About 2-(4-bromophenyl)-4-methylhexanoic acid

2-(4-bromophenyl)-4-methylhexanoic acid (PubChem CID 79440321) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-methylhexanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-methylhexanoic acid
PubChem CID79440321
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name2-(4-bromophenyl)-4-methylhexanoic acid
SMILESCCC(C)CC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO2/c1-3-9(2)8-12(13(15)16)10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,15,16)
InChIKeyCHTDTDNVEUQLDX-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729
1-bromo-4-(1-chloro-3-methylpentyl)benzene
CID 114875996
4-methyl-2-phenylheptanoic acid
CID 65430207
2-(4-chlorophenyl)-4-methylheptanoic acid
CID 79434395
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
2-(4-bromophenyl)pent-4-ynoic acid
CID 79440084
S-methyl 2-(4-bromophenyl)butanethioate
CID 123364668
4-(4-bromophenyl)-2,2-dimethylhexan-3-one
CID 13458704
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
4-ethyl-2-phenylhexanoic acid
CID 81009184
4-methyl-2,5-diphenylpentanoic acid
CID 82160563

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-methylhexanoic acid?
The IUPAC name of 2-(4-bromophenyl)-4-methylhexanoic acid (CID 79440321) is 2-(4-bromophenyl)-4-methylhexanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-methylhexanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-methylhexanoic acid is CCC(C)CC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-methylhexanoic acid?
The InChIKey is CHTDTDNVEUQLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-9(2)8-12(13(15)16)10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-bromophenyl)-4-methylhexanoic acid?
2-(4-bromophenyl)-4-methylhexanoic acid has a molecular weight of 285.18 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-methylhexanoic acid is sourced from PubChem (CID 79440321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).