2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

C22H29NO5 — CID 10045755

IUPAC2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESCC(COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)CC(C)(C)C
InChIInChI=1S/C22H29NO5/c1-14(11-22(2,3)4)13-28-21(27)18-10-16(5-7-20(18)26)23-12-15-9-17(24)6-8-19(15)25/h5-10,14,23-26H,11-13H2,1-4H3
InChIKeyHVEMMWIZVGSFPL-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.64
Rot. Bonds7

About 2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (PubChem CID 10045755) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Name2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
PubChem CID10045755
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESCC(COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)CC(C)(C)C
InChIInChI=1S/C22H29NO5/c1-14(11-22(2,3)4)13-28-21(27)18-10-16(5-7-20(18)26)23-12-15-9-17(24)6-8-19(15)25/h5-10,14,23-26H,11-13H2,1-4H3
InChIKeyHVEMMWIZVGSFPL-UHFFFAOYSA-N
XLogP4.64
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The IUPAC name of 2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (CID 10045755) is 2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.
What is the SMILES notation for 2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The canonical SMILES for 2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is CC(COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The InChIKey is HVEMMWIZVGSFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-14(11-22(2,3)4)13-28-21(27)18-10-16(5-7-20(18)26)23-12-15-9-17(24)6-8-19(15)25/h5-10,14,23-26H,11-13H2,1-4H3.
What are the key properties of 2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate has a molecular weight of 387.48 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is sourced from PubChem (CID 10045755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).