2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate

C17H33NO3 — CID 177449835

IUPAC2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate
SMILESCCCC/C=C/C(O)C[N+](CC)(CC)CC(CC)C(=O)[O-]
InChIInChI=1S/C17H33NO3/c1-5-9-10-11-12-16(19)14-18(7-3,8-4)13-15(6-2)17(20)21/h11-12,15-16,19H,5-10,13-14H2,1-4H3/b12-11+
InChIKeySTJSQDHWIQZEDL-VAWYXSNFSA-N
MW299.46 g/mol
LogP1.73
Rot. Bonds12

About 2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate

2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate (PubChem CID 177449835) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate.

Molecular Properties

Compound Name2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate
PubChem CID177449835
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate
SMILESCCCC/C=C/C(O)C[N+](CC)(CC)CC(CC)C(=O)[O-]
InChIInChI=1S/C17H33NO3/c1-5-9-10-11-12-16(19)14-18(7-3,8-4)13-15(6-2)17(20)21/h11-12,15-16,19H,5-10,13-14H2,1-4H3/b12-11+
InChIKeySTJSQDHWIQZEDL-VAWYXSNFSA-N
XLogP1.73
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium
CID 101276830
2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
CID 101276782
4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
CID 101276662
2-[[bis(2-carboxybutyl)-[(E)-tridec-6-enyl]azaniumyl]methyl]butanoate
CID 177479127
2-[[bis(2-carboxybutyl)-[(E)-tricos-11-enyl]azaniumyl]methyl]butanoate
CID 177390456
2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate
CID 177447460
(E)-3-hydroxynon-4-enoic acid
CID 55277354
1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium
CID 101276742
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338
(E)-2-propan-2-ylnon-4-enoate
CID 90471183
bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)
CID 160809655
(Z)-11-hydroxyoctadec-9-enoate
CID 171037416

Frequently Asked Questions

What is the IUPAC name of 2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate?
The IUPAC name of 2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate (CID 177449835) is 2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate.
What is the SMILES notation for 2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate?
The canonical SMILES for 2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate is CCCC/C=C/C(O)C[N+](CC)(CC)CC(CC)C(=O)[O-].
What is the InChIKey of 2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate?
The InChIKey is STJSQDHWIQZEDL-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H33NO3/c1-5-9-10-11-12-16(19)14-18(7-3,8-4)13-15(6-2)17(20)21/h11-12,15-16,19H,5-10,13-14H2,1-4H3/b12-11+.
What are the key properties of 2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate?
2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate has a molecular weight of 299.46 g/mol, XLogP of 1.73, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate is sourced from PubChem (CID 177449835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).