[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate

C27H55NO6 — CID 170612423

IUPAC[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate
SMILESCCCCCCCCCCCCCC(C)(C)C(=O)OCC(CNCCOCCOCCO)OC
InChIInChI=1S/C27H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-27(2,3)26(30)34-24-25(31-4)23-28-17-19-32-21-22-33-20-18-29/h25,28-29H,5-24H2,1-4H3
InChIKeyFLJIOLFGWGGMRY-UHFFFAOYSA-N
MW489.74 g/mol
LogP4.89
Rot. Bonds26

About [3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate

[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate (PubChem CID 170612423) has the molecular formula C27H55NO6 and a molecular weight of 489.74 g/mol. Its IUPAC name is [3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate.

Molecular Properties

Compound Name[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate
PubChem CID170612423
Molecular FormulaC27H55NO6
Molecular Weight489.74 g/mol
Exact Mass489.40
IUPAC Name[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate
SMILESCCCCCCCCCCCCCC(C)(C)C(=O)OCC(CNCCOCCOCCO)OC
InChIInChI=1S/C27H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-27(2,3)26(30)34-24-25(31-4)23-28-17-19-32-21-22-33-20-18-29/h25,28-29H,5-24H2,1-4H3
InChIKeyFLJIOLFGWGGMRY-UHFFFAOYSA-N
XLogP4.89
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.74
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate?
The IUPAC name of [3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate (CID 170612423) is [3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate.
What is the SMILES notation for [3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate?
The canonical SMILES for [3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate is CCCCCCCCCCCCCC(C)(C)C(=O)OCC(CNCCOCCOCCO)OC.
What is the InChIKey of [3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate?
The InChIKey is FLJIOLFGWGGMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-27(2,3)26(30)34-24-25(31-4)23-28-17-19-32-21-22-33-20-18-29/h25,28-29H,5-24H2,1-4H3.
What are the key properties of [3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate?
[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate has a molecular weight of 489.74 g/mol, XLogP of 4.89, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-methoxypropyl] 2,2-dimethylpentadecanoate is sourced from PubChem (CID 170612423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).