aminomethyl octadecanoate;propane-1,1-diol

C22H47NO4 — CID 22361595

IUPACaminomethyl octadecanoate;propane-1,1-diol
SMILESCCC(O)O.CCCCCCCCCCCCCCCCCC(=O)OCN
InChIInChI=1S/C19H39NO2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18-20;1-2-3(4)5/h2-18,20H2,1H3;3-5H,2H2,1H3
InChIKeyWVGKAMWWXMKRHZ-UHFFFAOYSA-N
MW389.62 g/mol
LogP5.41
Rot. Bonds18

About aminomethyl octadecanoate;propane-1,1-diol

aminomethyl octadecanoate;propane-1,1-diol (PubChem CID 22361595) has the molecular formula C22H47NO4 and a molecular weight of 389.62 g/mol. Its IUPAC name is aminomethyl octadecanoate;propane-1,1-diol.

Molecular Properties

Compound Nameaminomethyl octadecanoate;propane-1,1-diol
PubChem CID22361595
Molecular FormulaC22H47NO4
Molecular Weight389.62 g/mol
Exact Mass389.35
IUPAC Nameaminomethyl octadecanoate;propane-1,1-diol
SMILESCCC(O)O.CCCCCCCCCCCCCCCCCC(=O)OCN
InChIInChI=1S/C19H39NO2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18-20;1-2-3(4)5/h2-18,20H2,1H3;3-5H,2H2,1H3
InChIKeyWVGKAMWWXMKRHZ-UHFFFAOYSA-N
XLogP5.41
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-hydroxybutyl dodecanoate
CID 22965532
3,3-dihydroxypropyl octanoate
CID 57097906
[(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 aminomethyl octadecanoate;propane-1,1-diol?
The IUPAC name of aminomethyl octadecanoate;propane-1,1-diol (CID 22361595) is aminomethyl octadecanoate;propane-1,1-diol.
What is the SMILES notation for aminomethyl octadecanoate;propane-1,1-diol?
The canonical SMILES for aminomethyl octadecanoate;propane-1,1-diol is CCC(O)O.CCCCCCCCCCCCCCCCCC(=O)OCN.
What is the InChIKey of aminomethyl octadecanoate;propane-1,1-diol?
The InChIKey is WVGKAMWWXMKRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18-20;1-2-3(4)5/h2-18,20H2,1H3;3-5H,2H2,1H3.
What are the key properties of aminomethyl octadecanoate;propane-1,1-diol?
aminomethyl octadecanoate;propane-1,1-diol has a molecular weight of 389.62 g/mol, XLogP of 5.41, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl octadecanoate;propane-1,1-diol is sourced from PubChem (CID 22361595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).