3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate

C14H27NO5 — CID 177396142

IUPAC3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
SMILESCCCCCC/C=C/OC[N+](CO)(CO)CCC(=O)[O-]
InChIInChI=1S/C14H27NO5/c1-2-3-4-5-6-7-10-20-13-15(11-16,12-17)9-8-14(18)19/h7,10,16-17H,2-6,8-9,11-13H2,1H3/b10-7+
InChIKeyMDLXCSKVBRRZRJ-JXMROGBWSA-N
MW289.37 g/mol
LogP0.30
Rot. Bonds13

About 3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate

3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate (PubChem CID 177396142) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
PubChem CID177396142
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Name3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
SMILESCCCCCC/C=C/OC[N+](CO)(CO)CCC(=O)[O-]
InChIInChI=1S/C14H27NO5/c1-2-3-4-5-6-7-10-20-13-15(11-16,12-17)9-8-14(18)19/h7,10,16-17H,2-6,8-9,11-13H2,1H3/b10-7+
InChIKeyMDLXCSKVBRRZRJ-JXMROGBWSA-N
XLogP0.30
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
CID 177475838
lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate
CID 101279602
3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
CID 177469710
3-[bis(2-carboxyethyl)-[(E)-hexadec-3-enyl]azaniumyl]propanoate
CID 177486368
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
CID 177411360
(E)-tetradec-5-enoate
CID 22378170
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985

Frequently Asked Questions

What is the IUPAC name of 3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate?
The IUPAC name of 3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate (CID 177396142) is 3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate?
The canonical SMILES for 3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate is CCCCCC/C=C/OC[N+](CO)(CO)CCC(=O)[O-].
What is the InChIKey of 3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate?
The InChIKey is MDLXCSKVBRRZRJ-JXMROGBWSA-N. The full InChI is InChI=1S/C14H27NO5/c1-2-3-4-5-6-7-10-20-13-15(11-16,12-17)9-8-14(18)19/h7,10,16-17H,2-6,8-9,11-13H2,1H3/b10-7+.
What are the key properties of 3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate?
3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate has a molecular weight of 289.37 g/mol, XLogP of 0.30, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate is sourced from PubChem (CID 177396142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).