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

C14H27NO5 — CID 177475838

IUPAC2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
SMILESCCCCCC/C=C/OC[N+](CO)(CO)C(C)C(=O)[O-]
InChIInChI=1S/C14H27NO5/c1-3-4-5-6-7-8-9-20-12-15(10-16,11-17)13(2)14(18)19/h8-9,13,16-17H,3-7,10-12H2,1-2H3/b9-8+
InChIKeyQUFHAUSOYBIGRP-CMDGGOBGSA-N
MW289.37 g/mol
LogP0.30
Rot. Bonds12

About 2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate

2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate (PubChem CID 177475838) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate.

Molecular Properties

Compound Name2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
PubChem CID177475838
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Name2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
SMILESCCCCCC/C=C/OC[N+](CO)(CO)C(C)C(=O)[O-]
InChIInChI=1S/C14H27NO5/c1-3-4-5-6-7-8-9-20-12-15(10-16,11-17)13(2)14(18)19/h8-9,13,16-17H,3-7,10-12H2,1-2H3/b9-8+
InChIKeyQUFHAUSOYBIGRP-CMDGGOBGSA-N
XLogP0.30
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
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

1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium
CID 101283320
3-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
CID 177396142
2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate
CID 177442494
3-octadec-1-enoxypropan-1-ol
CID 552588
2-[bis(1-carboxyethyl)-[(E)-pentadec-1-enyl]azaniumyl]propanoate
CID 177492526
2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate
CID 177423064
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate
CID 177384303
1-non-2-enoxynon-1-ene
CID 151686725
2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate
CID 177422876

Frequently Asked Questions

What is the IUPAC name of 2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate?
The IUPAC name of 2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate (CID 177475838) is 2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate.
What is the SMILES notation for 2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate?
The canonical SMILES for 2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate is CCCCCC/C=C/OC[N+](CO)(CO)C(C)C(=O)[O-].
What is the InChIKey of 2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate?
The InChIKey is QUFHAUSOYBIGRP-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H27NO5/c1-3-4-5-6-7-8-9-20-12-15(10-16,11-17)13(2)14(18)19/h8-9,13,16-17H,3-7,10-12H2,1-2H3/b9-8+.
What are the key properties of 2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate?
2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate has a molecular weight of 289.37 g/mol, XLogP of 0.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate is sourced from PubChem (CID 177475838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).