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

C14H26BrNO4 — CID 58825107

IUPAC1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
SMILESCCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCN(C)C
InChIInChI=1S/C14H26BrNO4/c1-7-19-11(17)13(2,3)10-14(4,15)12(18)20-9-8-16(5)6/h7-10H2,1-6H3
InChIKeyJHUHSXZJVWSZJA-UHFFFAOYSA-N
MW352.27 g/mol
LogP2.22
Rot. Bonds8

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

1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate (PubChem CID 58825107) has the molecular formula C14H26BrNO4 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
PubChem CID58825107
Molecular FormulaC14H26BrNO4
Molecular Weight352.27 g/mol
Exact Mass351.10
IUPAC Name1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
SMILESCCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCN(C)C
InChIInChI=1S/C14H26BrNO4/c1-7-19-11(17)13(2,3)10-14(4,15)12(18)20-9-8-16(5)6/h7-10H2,1-6H3
InChIKeyJHUHSXZJVWSZJA-UHFFFAOYSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 90442574
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CID 91323271
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CID 118920758
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CID 121464511
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CID 121465819
CID 121465819

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate (CID 58825107) is 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate is CCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCN(C)C.
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate?
The InChIKey is JHUHSXZJVWSZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrNO4/c1-7-19-11(17)13(2,3)10-14(4,15)12(18)20-9-8-16(5)6/h7-10H2,1-6H3.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate?
1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate has a molecular weight of 352.27 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58825107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).