[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate

C23H46N2O5 — CID 59440017

IUPAC[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)CNCCCCC(N)C(=O)OCC
InChIInChI=1S/C23H46N2O5/c1-3-5-6-7-8-9-10-11-12-16-22(27)30-19-20(26)18-25-17-14-13-15-21(24)23(28)29-4-2/h20-21,25-26H,3-19,24H2,1-2H3
InChIKeyMVEXRPWPHIVTCT-UHFFFAOYSA-N
MW430.63 g/mol
LogP3.46
Rot. Bonds21

About [3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate

[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate (PubChem CID 59440017) has the molecular formula C23H46N2O5 and a molecular weight of 430.63 g/mol. Its IUPAC name is [3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate.

Molecular Properties

Compound Name[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate
PubChem CID59440017
Molecular FormulaC23H46N2O5
Molecular Weight430.63 g/mol
Exact Mass430.34
IUPAC Name[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)CNCCCCC(N)C(=O)OCC
InChIInChI=1S/C23H46N2O5/c1-3-5-6-7-8-9-10-11-12-16-22(27)30-19-20(26)18-25-17-14-13-15-21(24)23(28)29-4-2/h20-21,25-26H,3-19,24H2,1-2H3
InChIKeyMVEXRPWPHIVTCT-UHFFFAOYSA-N
XLogP3.46
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate
CID 91226065
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
9-O-butyl 1-O-ethyl 2-aminononanedioate
CID 151090752
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713

Frequently Asked Questions

What is the IUPAC name of [3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate?
The IUPAC name of [3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate (CID 59440017) is [3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate.
What is the SMILES notation for [3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate?
The canonical SMILES for [3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(O)CNCCCCC(N)C(=O)OCC.
What is the InChIKey of [3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate?
The InChIKey is MVEXRPWPHIVTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O5/c1-3-5-6-7-8-9-10-11-12-16-22(27)30-19-20(26)18-25-17-14-13-15-21(24)23(28)29-4-2/h20-21,25-26H,3-19,24H2,1-2H3.
What are the key properties of [3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate?
[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate has a molecular weight of 430.63 g/mol, XLogP of 3.46, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate is sourced from PubChem (CID 59440017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).