1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium

C13H26NO3+ — CID 101276711

IUPAC1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
SMILESCCC/C=C/CC(O)C[N+](C)(C)C(C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-6-7-8-9-12(15)10-14(3,4)11(2)13(16)17/h7-8,11-12,15H,5-6,9-10H2,1-4H3/p+1/b8-7+
InChIKeyLXXRLASVBCGDRI-BQYQJAHWSA-O
MW244.35 g/mol
LogP1.64
Rot. Bonds8

About 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium

1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium (PubChem CID 101276711) has the molecular formula C13H26NO3+ and a molecular weight of 244.35 g/mol. Its IUPAC name is 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium.

Molecular Properties

Compound Name1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
PubChem CID101276711
Molecular FormulaC13H26NO3+
Molecular Weight244.35 g/mol
Exact Mass244.19
IUPAC Name1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
SMILESCCC/C=C/CC(O)C[N+](C)(C)C(C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-6-7-8-9-12(15)10-14(3,4)11(2)13(16)17/h7-8,11-12,15H,5-6,9-10H2,1-4H3/p+1/b8-7+
InChIKeyLXXRLASVBCGDRI-BQYQJAHWSA-O
XLogP1.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 51.64
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

(E,2R,3R)-2-(dimethylamino)-3-hydroxyoct-5-enoic acid
CID 88140516
Tert-butyl 6-[2-hydroxybutyl(methyl)amino]hex-3-enoate
CID 123658623
(E)-2-(dimethylamino)hept-3-enoic acid
CID 129172069
ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid
CID 143971224
(3E,5Z)-2-[3-hydroxybutyl(methyl)amino]-3-methylocta-3,5,7-trienoic acid
CID 144097369
(E)-2-[[(E)-but-2-enyl]-methylamino]hex-3-enoic acid;ethene
CID 144097845
5-(1-Hydroxyethyl)-1,3-dimethyl-2,5-dihydropyrrole-2-carboxylic acid
CID 154517692
(2R,3R)-2-(dimethylamino)-3-hydroxyoct-5-enoic acid
CID 173253493
1,2-Dimethyl-2,3,4,7-tetrahydroazepine-7-carboxylic acid
CID 175193006
carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276035
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-3-enyl]azanium
CID 101276042
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276043

Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium?
The IUPAC name of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium (CID 101276711) is 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium.
What is the SMILES notation for 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium?
The canonical SMILES for 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium is CCC/C=C/CC(O)C[N+](C)(C)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium?
The InChIKey is LXXRLASVBCGDRI-BQYQJAHWSA-O. The full InChI is InChI=1S/C13H25NO3/c1-5-6-7-8-9-12(15)10-14(3,4)11(2)13(16)17/h7-8,11-12,15H,5-6,9-10H2,1-4H3/p+1/b8-7+.
What are the key properties of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium?
1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium has a molecular weight of 244.35 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium is sourced from PubChem (CID 101276711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).