[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate

C22H37NO4 — CID 54402014

IUPAC[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate
SMILESCC(C)(C)CCCCCC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1O
InChIInChI=1S/C22H37NO4/c1-21(2,3)13-9-7-8-10-20(26)27-19-12-11-16(14-17(19)24)18(25)15-23-22(4,5)6/h11-12,14,18,23-25H,7-10,13,15H2,1-6H3
InChIKeyVOBRWXKLYFNKLK-UHFFFAOYSA-N
MW379.54 g/mol
LogP4.72
Rot. Bonds9

About [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate (PubChem CID 54402014) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate
PubChem CID54402014
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate
SMILESCC(C)(C)CCCCCC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1O
InChIInChI=1S/C22H37NO4/c1-21(2,3)13-9-7-8-10-20(26)27-19-12-11-16(14-17(19)24)18(25)15-23-22(4,5)6/h11-12,14,18,23-25H,7-10,13,15H2,1-6H3
InChIKeyVOBRWXKLYFNKLK-UHFFFAOYSA-N
XLogP4.72
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
CID 70554518
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[2-(4-propan-2-yloxyphenyl)acetyl]oxyphenyl] 7,7-dimethyloctanoate;methanesulfonic acid
CID 88755115
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
CID 70552120
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate (CID 54402014) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate is CC(C)(C)CCCCCC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1O.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate?
The InChIKey is VOBRWXKLYFNKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-21(2,3)13-9-7-8-10-20(26)27-19-12-11-16(14-17(19)24)18(25)15-23-22(4,5)6/h11-12,14,18,23-25H,7-10,13,15H2,1-6H3.
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate?
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate has a molecular weight of 379.54 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate is sourced from PubChem (CID 54402014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).