2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid

C14H20O4 — CID 114078427

IUPAC2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid
SMILESCc1cc(C)c(C(OCCCO)C(=O)O)cc1C
InChIInChI=1S/C14H20O4/c1-9-7-11(3)12(8-10(9)2)13(14(16)17)18-6-4-5-15/h7-8,13,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyPWABZIKKQXSVDG-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.14
Rot. Bonds6

About 2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid

2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid (PubChem CID 114078427) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid
PubChem CID114078427
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid
SMILESCc1cc(C)c(C(OCCCO)C(=O)O)cc1C
InChIInChI=1S/C14H20O4/c1-9-7-11(3)12(8-10(9)2)13(14(16)17)18-6-4-5-15/h7-8,13,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyPWABZIKKQXSVDG-UHFFFAOYSA-N
XLogP2.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid?
The IUPAC name of 2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid (CID 114078427) is 2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid.
What is the SMILES notation for 2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid?
The canonical SMILES for 2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid is Cc1cc(C)c(C(OCCCO)C(=O)O)cc1C.
What is the InChIKey of 2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid?
The InChIKey is PWABZIKKQXSVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-7-11(3)12(8-10(9)2)13(14(16)17)18-6-4-5-15/h7-8,13,15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid?
2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid has a molecular weight of 252.31 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid is sourced from PubChem (CID 114078427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).