2-[(2-bromophenyl)methyl]-4-methylhexanoic acid

C14H19BrO2 — CID 63401905

IUPAC2-[(2-bromophenyl)methyl]-4-methylhexanoic acid
SMILESCCC(C)CC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C14H19BrO2/c1-3-10(2)8-12(14(16)17)9-11-6-4-5-7-13(11)15/h4-7,10,12H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyQQLCADHWYDSFAK-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.13
Rot. Bonds6

About 2-[(2-bromophenyl)methyl]-4-methylhexanoic acid

2-[(2-bromophenyl)methyl]-4-methylhexanoic acid (PubChem CID 63401905) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-methylhexanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-methylhexanoic acid
PubChem CID63401905
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name2-[(2-bromophenyl)methyl]-4-methylhexanoic acid
SMILESCCC(C)CC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C14H19BrO2/c1-3-10(2)8-12(14(16)17)9-11-6-4-5-7-13(11)15/h4-7,10,12H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyQQLCADHWYDSFAK-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid
CID 119370013
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484392
2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid
CID 107263651
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
1-(2-bromophenyl)-N-ethyl-4-methylhexan-2-amine
CID 63419614
(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid
CID 106439362
N-(3-amino-2-methylpropyl)-2-[(2-bromophenyl)methyl]butanamide
CID 119996342
N-(3-amino-2-methylpropyl)-2-[(2-bromophenyl)methyl]butanamide;hydrochloride
CID 119996341
2-[(2-bromophenyl)methyl]-N-ethyl-N-(2-hydroxyethyl)butanamide
CID 109468194
1-(2-bromophenyl)-2-methylpentan-3-one
CID 10967063

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-methylhexanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-methylhexanoic acid (CID 63401905) is 2-[(2-bromophenyl)methyl]-4-methylhexanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-methylhexanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-methylhexanoic acid is CCC(C)CC(Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-methylhexanoic acid?
The InChIKey is QQLCADHWYDSFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-10(2)8-12(14(16)17)9-11-6-4-5-7-13(11)15/h4-7,10,12H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-bromophenyl)methyl]-4-methylhexanoic acid?
2-[(2-bromophenyl)methyl]-4-methylhexanoic acid has a molecular weight of 299.21 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4-methylhexanoic acid is sourced from PubChem (CID 63401905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).