carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium

C14H28NO3+ — CID 101276680

IUPACcarboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium
SMILESCC/C=C/CCC(O)C[N+](CC)(CC)CC(=O)O
InChIInChI=1S/C14H27NO3/c1-4-7-8-9-10-13(16)11-15(5-2,6-3)12-14(17)18/h7-8,13,16H,4-6,9-12H2,1-3H3/p+1/b8-7+
InChIKeyDMGCEGGTIOMUNQ-BQYQJAHWSA-O
MW258.38 g/mol
LogP2.03
Rot. Bonds10

About carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium

carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium (PubChem CID 101276680) has the molecular formula C14H28NO3+ and a molecular weight of 258.38 g/mol. Its IUPAC name is carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium
PubChem CID101276680
Molecular FormulaC14H28NO3+
Molecular Weight258.38 g/mol
Exact Mass258.21
IUPAC Namecarboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium
SMILESCC/C=C/CCC(O)C[N+](CC)(CC)CC(=O)O
InChIInChI=1S/C14H27NO3/c1-4-7-8-9-10-13(16)11-15(5-2,6-3)12-14(17)18/h7-8,13,16H,4-6,9-12H2,1-3H3/p+1/b8-7+
InChIKeyDMGCEGGTIOMUNQ-BQYQJAHWSA-O
XLogP2.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxynon-6-enoic acid
CID 57374123
dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276616
4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium
CID 101276536
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276044
2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid
CID 54255147
2-[(Z)-but-1-enyl]oct-5-enoic acid
CID 174237174
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
(Z)-hex-3-ene;propanoic acid
CID 174827236
hept-4-enoic acid;hydrochloride
CID 143782457
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
(6E,9E,12E,15E,18E,21E)-1-sulfanyltetracosa-6,9,12,15,18,21-hexaen-3-ol
CID 142701093
3-hydroxyundeca-4,8-dienoic acid
CID 57374118

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium?
The IUPAC name of carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium (CID 101276680) is carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium.
What is the SMILES notation for carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium?
The canonical SMILES for carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium is CC/C=C/CCC(O)C[N+](CC)(CC)CC(=O)O.
What is the InChIKey of carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium?
The InChIKey is DMGCEGGTIOMUNQ-BQYQJAHWSA-O. The full InChI is InChI=1S/C14H27NO3/c1-4-7-8-9-10-13(16)11-15(5-2,6-3)12-14(17)18/h7-8,13,16H,4-6,9-12H2,1-3H3/p+1/b8-7+.
What are the key properties of carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium?
carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium has a molecular weight of 258.38 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium is sourced from PubChem (CID 101276680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).