2,2-diaminoethyl octadecanoate

C20H42N2O2 — CID 57048039

IUPAC2,2-diaminoethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(N)N
InChIInChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-18-19(21)22/h19H,2-18,21-22H2,1H3
InChIKeyRXULULDTVXHJJX-UHFFFAOYSA-N
MW342.57 g/mol
LogP5.03
Rot. Bonds18

About 2,2-diaminoethyl octadecanoate

2,2-diaminoethyl octadecanoate (PubChem CID 57048039) has the molecular formula C20H42N2O2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 2,2-diaminoethyl octadecanoate.

Molecular Properties

Compound Name2,2-diaminoethyl octadecanoate
PubChem CID57048039
Molecular FormulaC20H42N2O2
Molecular Weight342.57 g/mol
Exact Mass342.32
IUPAC Name2,2-diaminoethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(N)N
InChIInChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-18-19(21)22/h19H,2-18,21-22H2,1H3
InChIKeyRXULULDTVXHJJX-UHFFFAOYSA-N
XLogP5.03
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
[(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 2,2-diaminoethyl octadecanoate?
The IUPAC name of 2,2-diaminoethyl octadecanoate (CID 57048039) is 2,2-diaminoethyl octadecanoate.
What is the SMILES notation for 2,2-diaminoethyl octadecanoate?
The canonical SMILES for 2,2-diaminoethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(N)N.
What is the InChIKey of 2,2-diaminoethyl octadecanoate?
The InChIKey is RXULULDTVXHJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-18-19(21)22/h19H,2-18,21-22H2,1H3.
What are the key properties of 2,2-diaminoethyl octadecanoate?
2,2-diaminoethyl octadecanoate has a molecular weight of 342.57 g/mol, XLogP of 5.03, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diaminoethyl octadecanoate is sourced from PubChem (CID 57048039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).