2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid

C26H36O2 — CID 141045507

IUPAC2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid
SMILESCCC(C)C(CCc1ccccc1)(C(C)CC)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H36O2/c1-5-20(3)26(21(4)6-2,18-17-22-13-9-7-10-14-22)24(25(27)28)19-23-15-11-8-12-16-23/h7-16,20-21,24H,5-6,17-19H2,1-4H3,(H,27,28)
InChIKeyJIHGBAVFKWQQSQ-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.64
Rot. Bonds11

About 2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid

2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid (PubChem CID 141045507) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid.

Molecular Properties

Compound Name2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid
PubChem CID141045507
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid
SMILESCCC(C)C(CCc1ccccc1)(C(C)CC)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H36O2/c1-5-20(3)26(21(4)6-2,18-17-22-13-9-7-10-14-22)24(25(27)28)19-23-15-11-8-12-16-23/h7-16,20-21,24H,5-6,17-19H2,1-4H3,(H,27,28)
InChIKeyJIHGBAVFKWQQSQ-UHFFFAOYSA-N
XLogP6.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid?
The IUPAC name of 2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid (CID 141045507) is 2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid.
What is the SMILES notation for 2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid?
The canonical SMILES for 2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid is CCC(C)C(CCc1ccccc1)(C(C)CC)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid?
The InChIKey is JIHGBAVFKWQQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2/c1-5-20(3)26(21(4)6-2,18-17-22-13-9-7-10-14-22)24(25(27)28)19-23-15-11-8-12-16-23/h7-16,20-21,24H,5-6,17-19H2,1-4H3,(H,27,28).
What are the key properties of 2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid?
2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid has a molecular weight of 380.57 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid is sourced from PubChem (CID 141045507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).