2-methyl-2-(3-pentadecylphenoxy)propanoic acid

C25H42O3 — CID 3066832

IUPAC2-methyl-2-(3-pentadecylphenoxy)propanoic acid
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)
InChIKeySQSAOEAQCNWNBE-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.56
Rot. Bonds17

About 2-methyl-2-(3-pentadecylphenoxy)propanoic acid

2-methyl-2-(3-pentadecylphenoxy)propanoic acid (PubChem CID 3066832) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-methyl-2-(3-pentadecylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-pentadecylphenoxy)propanoic acid
PubChem CID3066832
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name2-methyl-2-(3-pentadecylphenoxy)propanoic acid
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)
InChIKeySQSAOEAQCNWNBE-UHFFFAOYSA-N
XLogP7.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.56
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-pentadecylphenoxy)propanoic acid?
The IUPAC name of 2-methyl-2-(3-pentadecylphenoxy)propanoic acid (CID 3066832) is 2-methyl-2-(3-pentadecylphenoxy)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-pentadecylphenoxy)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-pentadecylphenoxy)propanoic acid is CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-(3-pentadecylphenoxy)propanoic acid?
The InChIKey is SQSAOEAQCNWNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27).
What are the key properties of 2-methyl-2-(3-pentadecylphenoxy)propanoic acid?
2-methyl-2-(3-pentadecylphenoxy)propanoic acid has a molecular weight of 390.61 g/mol, XLogP of 7.56, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-pentadecylphenoxy)propanoic acid is sourced from PubChem (CID 3066832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).