2,3-dimethyl-4-phenylmethoxybutanoic acid

C13H18O3 — CID 85340536

IUPAC2,3-dimethyl-4-phenylmethoxybutanoic acid
SMILESCC(COCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H18O3/c1-10(11(2)13(14)15)8-16-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,15)
InChIKeyVHUAPNDCWMSYAE-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.56
Rot. Bonds6

About 2,3-dimethyl-4-phenylmethoxybutanoic acid

2,3-dimethyl-4-phenylmethoxybutanoic acid (PubChem CID 85340536) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-phenylmethoxybutanoic acid
PubChem CID85340536
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,3-dimethyl-4-phenylmethoxybutanoic acid
SMILESCC(COCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H18O3/c1-10(11(2)13(14)15)8-16-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,15)
InChIKeyVHUAPNDCWMSYAE-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
(1-carboxy-2-phenylmethoxyethyl)azanide;platinum(2+)
CID 20617400

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-phenylmethoxybutanoic acid?
The IUPAC name of 2,3-dimethyl-4-phenylmethoxybutanoic acid (CID 85340536) is 2,3-dimethyl-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-phenylmethoxybutanoic acid is CC(COCc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-phenylmethoxybutanoic acid?
The InChIKey is VHUAPNDCWMSYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(11(2)13(14)15)8-16-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 2,3-dimethyl-4-phenylmethoxybutanoic acid?
2,3-dimethyl-4-phenylmethoxybutanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 85340536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).