2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid

C13H18O4 — CID 103377988

IUPAC2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)(OCCCO)C(=O)O
InChIInChI=1S/C13H18O4/c1-13(12(15)16,17-9-5-8-14)10-11-6-3-2-4-7-11/h2-4,6-7,14H,5,8-10H2,1H3,(H,15,16)
InChIKeyGSHNEKRQNZPHHD-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.47
Rot. Bonds7

About 2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid

2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid (PubChem CID 103377988) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid
PubChem CID103377988
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)(OCCCO)C(=O)O
InChIInChI=1S/C13H18O4/c1-13(12(15)16,17-9-5-8-14)10-11-6-3-2-4-7-11/h2-4,6-7,14H,5,8-10H2,1H3,(H,15,16)
InChIKeyGSHNEKRQNZPHHD-UHFFFAOYSA-N
XLogP1.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-2-methyl-3-phenylpropanoic acid
CID 114990567
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid
CID 67305906
3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67305553
(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67304966
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid
CID 83225914
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
2-dimethylsilyl-2-methyl-3-phenylpropanoic acid
CID 150192897
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid (CID 103377988) is 2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid is CC(Cc1ccccc1)(OCCCO)C(=O)O.
What is the InChIKey of 2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid?
The InChIKey is GSHNEKRQNZPHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(12(15)16,17-9-5-8-14)10-11-6-3-2-4-7-11/h2-4,6-7,14H,5,8-10H2,1H3,(H,15,16).
What are the key properties of 2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid?
2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid has a molecular weight of 238.28 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 103377988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).