2-methyl-2-phenyl-3-propoxypropanoic acid

C13H18O3 — CID 175070195

IUPAC2-methyl-2-phenyl-3-propoxypropanoic acid
SMILESCCCOCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-3-9-16-10-13(2,12(14)15)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,14,15)
InChIKeyGOSMACXPFFTKCO-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.46
Rot. Bonds6

About 2-methyl-2-phenyl-3-propoxypropanoic acid

2-methyl-2-phenyl-3-propoxypropanoic acid (PubChem CID 175070195) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-methyl-2-phenyl-3-propoxypropanoic acid.

Molecular Properties

Compound Name2-methyl-2-phenyl-3-propoxypropanoic acid
PubChem CID175070195
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-methyl-2-phenyl-3-propoxypropanoic acid
SMILESCCCOCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-3-9-16-10-13(2,12(14)15)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,14,15)
InChIKeyGOSMACXPFFTKCO-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-methyl-2-phenylpropanoic acid
CID 174890846
2-methyl-3-phenoxy-2-phenylpropanoic acid
CID 174875676
2-phenyl-2-(3-propoxypropanoylamino)propanoic acid
CID 62717159
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
3-bromo-2-methyl-2-phenylpropanoic acid
CID 131843257
4,4,4-trifluoro-2-methyl-2-phenylbutanoic acid
CID 146082222
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
1,1-diphenyl-1-propoxypropan-2-one
CID 13040855
methyl 2-methyl-2-phenylbutanoate
CID 562613
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-3-propoxypropanoic acid?
The IUPAC name of 2-methyl-2-phenyl-3-propoxypropanoic acid (CID 175070195) is 2-methyl-2-phenyl-3-propoxypropanoic acid.
What is the SMILES notation for 2-methyl-2-phenyl-3-propoxypropanoic acid?
The canonical SMILES for 2-methyl-2-phenyl-3-propoxypropanoic acid is CCCOCC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenyl-3-propoxypropanoic acid?
The InChIKey is GOSMACXPFFTKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-9-16-10-13(2,12(14)15)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-2-phenyl-3-propoxypropanoic acid?
2-methyl-2-phenyl-3-propoxypropanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-3-propoxypropanoic acid is sourced from PubChem (CID 175070195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).