2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid

C26H43FO3 — CID 152520579

IUPAC2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OCC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C26H43FO3/c1-7-8-9-10-11-12-13-23(25(2,3)4)26(5,6)30-19-21(24(28)29)18-20-14-16-22(27)17-15-20/h14-17,21,23H,7-13,18-19H2,1-6H3,(H,28,29)
InChIKeyYHKZIGQYEUHDCS-UHFFFAOYSA-N
MW422.63 g/mol
LogP7.28
Rot. Bonds14

About 2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid

2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 152520579) has the molecular formula C26H43FO3 and a molecular weight of 422.63 g/mol. Its IUPAC name is 2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid
PubChem CID152520579
Molecular FormulaC26H43FO3
Molecular Weight422.63 g/mol
Exact Mass422.32
IUPAC Name2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OCC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C26H43FO3/c1-7-8-9-10-11-12-13-23(25(2,3)4)26(5,6)30-19-21(24(28)29)18-20-14-16-22(27)17-15-20/h14-17,21,23H,7-13,18-19H2,1-6H3,(H,28,29)
InChIKeyYHKZIGQYEUHDCS-UHFFFAOYSA-N
XLogP7.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 57.28
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

2-benzyldodecanoic acid
CID 14250629
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid
CID 151672667
methyl 2-[(4-fluorophenyl)methyl]hexanoate
CID 175504475
2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
CID 79419187
2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid
CID 142194180
2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid
CID 79418942
2-methylpropyl 2-benzylicosanoate
CID 70480410
2-methyldecyl 2-benzyloctanoate
CID 138503923
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
1-(4-fluorophenyl)octan-2-amine
CID 62600868

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid (CID 152520579) is 2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid is CCCCCCCCC(C(C)(C)C)C(C)(C)OCC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is YHKZIGQYEUHDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43FO3/c1-7-8-9-10-11-12-13-23(25(2,3)4)26(5,6)30-19-21(24(28)29)18-20-14-16-22(27)17-15-20/h14-17,21,23H,7-13,18-19H2,1-6H3,(H,28,29).
What are the key properties of 2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid?
2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 422.63 g/mol, XLogP of 7.28, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 152520579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).