2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate

C19H29BrO4 — CID 156544463

IUPAC2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate
SMILESCc1cc(OCCCC(C)(C)C(=O)OCC(C)C)c(CO)cc1Br
InChIInChI=1S/C19H29BrO4/c1-13(2)12-24-18(22)19(4,5)7-6-8-23-17-9-14(3)16(20)10-15(17)11-21/h9-10,13,21H,6-8,11-12H2,1-5H3
InChIKeyPRWJVZJSNYZGNK-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.63
Rot. Bonds9

About 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate

2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate (PubChem CID 156544463) has the molecular formula C19H29BrO4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate
PubChem CID156544463
Molecular FormulaC19H29BrO4
Molecular Weight401.34 g/mol
Exact Mass400.12
IUPAC Name2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate
SMILESCc1cc(OCCCC(C)(C)C(=O)OCC(C)C)c(CO)cc1Br
InChIInChI=1S/C19H29BrO4/c1-13(2)12-24-18(22)19(4,5)7-6-8-23-17-9-14(3)16(20)10-15(17)11-21/h9-10,13,21H,6-8,11-12H2,1-5H3
InChIKeyPRWJVZJSNYZGNK-UHFFFAOYSA-N
XLogP4.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate?
The IUPAC name of 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate (CID 156544463) is 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate.
What is the SMILES notation for 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate?
The canonical SMILES for 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate is Cc1cc(OCCCC(C)(C)C(=O)OCC(C)C)c(CO)cc1Br.
What is the InChIKey of 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate?
The InChIKey is PRWJVZJSNYZGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO4/c1-13(2)12-24-18(22)19(4,5)7-6-8-23-17-9-14(3)16(20)10-15(17)11-21/h9-10,13,21H,6-8,11-12H2,1-5H3.
What are the key properties of 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate?
2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate has a molecular weight of 401.34 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate is sourced from PubChem (CID 156544463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).