1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate

C15H28BrNO5 — CID 129119429

IUPAC1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate
SMILESCN(C)CCOC(=O)C(C)(C)CC(C)(CBr)C(=O)OCCO
InChIInChI=1S/C15H28BrNO5/c1-14(2,12(19)21-8-6-17(4)5)10-15(3,11-16)13(20)22-9-7-18/h18H,6-11H2,1-5H3
InChIKeyJUXVAMSOJGLVCG-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.44
Rot. Bonds10

About 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate

1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate (PubChem CID 129119429) has the molecular formula C15H28BrNO5 and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate
PubChem CID129119429
Molecular FormulaC15H28BrNO5
Molecular Weight382.30 g/mol
Exact Mass381.12
IUPAC Name1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate
SMILESCN(C)CCOC(=O)C(C)(C)CC(C)(CBr)C(=O)OCCO
InChIInChI=1S/C15H28BrNO5/c1-14(2,12(19)21-8-6-17(4)5)10-15(3,11-16)13(20)22-9-7-18/h18H,6-11H2,1-5H3
InChIKeyJUXVAMSOJGLVCG-UHFFFAOYSA-N
XLogP1.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate (CID 129119429) is 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate is CN(C)CCOC(=O)C(C)(C)CC(C)(CBr)C(=O)OCCO.
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate?
The InChIKey is JUXVAMSOJGLVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO5/c1-14(2,12(19)21-8-6-17(4)5)10-15(3,11-16)13(20)22-9-7-18/h18H,6-11H2,1-5H3.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate?
1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate has a molecular weight of 382.30 g/mol, XLogP of 1.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-(bromomethyl)-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 129119429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).