2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid

C15H21NO4 — CID 174507724

IUPAC2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid
SMILESCc1cc(C(C)(C)C)cc(C(C)C(=O)O)c1O.N=C=O
InChIInChI=1S/C14H20O3.CHNO/c1-8-6-10(14(3,4)5)7-11(12(8)15)9(2)13(16)17;2-1-3/h6-7,9,15H,1-5H3,(H,16,17);2H
InChIKeyRPDFICPOXKNVPY-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.09
Rot. Bonds2

About 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid

2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid (PubChem CID 174507724) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid
PubChem CID174507724
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid
SMILESCc1cc(C(C)(C)C)cc(C(C)C(=O)O)c1O.N=C=O
InChIInChI=1S/C14H20O3.CHNO/c1-8-6-10(14(3,4)5)7-11(12(8)15)9(2)13(16)17;2-1-3/h6-7,9,15H,1-5H3,(H,16,17);2H
InChIKeyRPDFICPOXKNVPY-UHFFFAOYSA-N
XLogP3.09
TPSA98.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid
CID 117322097
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117424985
2-(2,5-dihydroxy-4-methylphenyl)propanoic acid
CID 23177136
2-(3-bromo-2-hydroxy-5-methylphenyl)propanoic acid
CID 83901747
2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid
CID 83903974
2-(2-hydroxy-3,4-dimethylphenyl)propanoic acid
CID 83878748
2-(3-bromo-5-fluoro-2,4-dihydroxyphenyl)propanoic acid
CID 84811488
2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)acetic acid
CID 21455364
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810
2-(4-tert-butyl-N,2,6-trimethylanilino)propanoic acid
CID 117041855
4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol
CID 12712019
2-(3-chloro-4-hydroxy-5-methylphenyl)propanoic acid
CID 84783600

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid?
The IUPAC name of 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid (CID 174507724) is 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid.
What is the SMILES notation for 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid?
The canonical SMILES for 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid is Cc1cc(C(C)(C)C)cc(C(C)C(=O)O)c1O.N=C=O.
What is the InChIKey of 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid?
The InChIKey is RPDFICPOXKNVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.CHNO/c1-8-6-10(14(3,4)5)7-11(12(8)15)9(2)13(16)17;2-1-3/h6-7,9,15H,1-5H3,(H,16,17);2H.
What are the key properties of 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid?
2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid has a molecular weight of 279.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoic acid;isocyanic acid is sourced from PubChem (CID 174507724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).