(E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate

C22H42N2O3 — CID 140692812

IUPAC(E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate
SMILESCCCCCCC/C=C(\CCCCCC)CC(CC(=O)[O-])C(=O)NCC[NH3+]
InChIInChI=1S/C22H42N2O3/c1-3-5-7-9-10-12-14-19(13-11-8-6-4-2)17-20(18-21(25)26)22(27)24-16-15-23/h14,20H,3-13,15-18,23H2,1-2H3,(H,24,27)(H,25,26)/b19-14+
InChIKeyYTRICLHCALTWND-XMHGGMMESA-N
MW382.59 g/mol
LogP2.75
Rot. Bonds18

About (E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate

(E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate (PubChem CID 140692812) has the molecular formula C22H42N2O3 and a molecular weight of 382.59 g/mol. Its IUPAC name is (E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate.

Molecular Properties

Compound Name(E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate
PubChem CID140692812
Molecular FormulaC22H42N2O3
Molecular Weight382.59 g/mol
Exact Mass382.32
IUPAC Name(E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate
SMILESCCCCCCC/C=C(\CCCCCC)CC(CC(=O)[O-])C(=O)NCC[NH3+]
InChIInChI=1S/C22H42N2O3/c1-3-5-7-9-10-12-14-19(13-11-8-6-4-2)17-20(18-21(25)26)22(27)24-16-15-23/h14,20H,3-13,15-18,23H2,1-2H3,(H,24,27)(H,25,26)/b19-14+
InChIKeyYTRICLHCALTWND-XMHGGMMESA-N
XLogP2.75
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecylazanium;octadecanoate
CID 21217555
nonylazanium;octadecanoate
CID 21217491
(Z)-octadec-9-enoate;octylazanium
CID 135289707
6-ethyltridec-6-ene
CID 123238287
5-ethyltetradec-5-ene
CID 54129215
(Z)-7-ethyltetradec-7-ene
CID 134978641
6-(heptanoylamino)hexylazanium
CID 164842773
(E)-6-butylpentadec-6-en-1-ol
CID 10265818
molybdenum(4+);tetrakis((Z)-octadec-11-enoate)
CID 175691610
(E)-2-pentylnon-2-en-1-ol
CID 87912407
ethyl (Z)-3-hexyldec-3-enoate
CID 24977438
(E)-5-butyltridec-4-ene
CID 12531554

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate?
The IUPAC name of (E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate (CID 140692812) is (E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate.
What is the SMILES notation for (E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate?
The canonical SMILES for (E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate is CCCCCCC/C=C(\CCCCCC)CC(CC(=O)[O-])C(=O)NCC[NH3+].
What is the InChIKey of (E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate?
The InChIKey is YTRICLHCALTWND-XMHGGMMESA-N. The full InChI is InChI=1S/C22H42N2O3/c1-3-5-7-9-10-12-14-19(13-11-8-6-4-2)17-20(18-21(25)26)22(27)24-16-15-23/h14,20H,3-13,15-18,23H2,1-2H3,(H,24,27)(H,25,26)/b19-14+.
What are the key properties of (E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate?
(E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate has a molecular weight of 382.59 g/mol, XLogP of 2.75, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate is sourced from PubChem (CID 140692812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).