[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate

C13H27NO4 — CID 175409844

IUPAC[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate
SMILESCCCCCC(=O)OCC(O)CN(CC)CCO
InChIInChI=1S/C13H27NO4/c1-3-5-6-7-13(17)18-11-12(16)10-14(4-2)8-9-15/h12,15-16H,3-11H2,1-2H3
InChIKeyUQVJRDPAVNMRJL-UHFFFAOYSA-N
MW261.36 g/mol
LogP0.79
Rot. Bonds11

About [3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate

[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate (PubChem CID 175409844) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is [3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate.

Molecular Properties

Compound Name[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate
PubChem CID175409844
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate
SMILESCCCCCC(=O)OCC(O)CN(CC)CCO
InChIInChI=1S/C13H27NO4/c1-3-5-6-7-13(17)18-11-12(16)10-14(4-2)8-9-15/h12,15-16H,3-11H2,1-2H3
InChIKeyUQVJRDPAVNMRJL-UHFFFAOYSA-N
XLogP0.79
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate
CID 162119756
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392

Frequently Asked Questions

What is the IUPAC name of [3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate?
The IUPAC name of [3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate (CID 175409844) is [3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate.
What is the SMILES notation for [3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate?
The canonical SMILES for [3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate is CCCCCC(=O)OCC(O)CN(CC)CCO.
What is the InChIKey of [3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate?
The InChIKey is UQVJRDPAVNMRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-3-5-6-7-13(17)18-11-12(16)10-14(4-2)8-9-15/h12,15-16H,3-11H2,1-2H3.
What are the key properties of [3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate?
[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate has a molecular weight of 261.36 g/mol, XLogP of 0.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl] hexanoate is sourced from PubChem (CID 175409844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).