carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium

C14H28NO3+ — CID 101276676

IUPACcarboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium
SMILESCCCCCC/C(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/h11H,4-10,12H2,1-3H3,(H-,16,17,18)/p+1/b13-11-
InChIKeyGDXPQWIXYWARKR-QBFSEMIESA-O
MW258.38 g/mol
LogP3.30
Rot. Bonds10

About carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium

carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium (PubChem CID 101276676) has the molecular formula C14H28NO3+ and a molecular weight of 258.38 g/mol. Its IUPAC name is carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium
PubChem CID101276676
Molecular FormulaC14H28NO3+
Molecular Weight258.38 g/mol
Exact Mass258.21
IUPAC Namecarboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium
SMILESCCCCCC/C(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/h11H,4-10,12H2,1-3H3,(H-,16,17,18)/p+1/b13-11-
InChIKeyGDXPQWIXYWARKR-QBFSEMIESA-O
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate
CID 177399171
2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
CID 101276492
CID 87085873
CID 87085873
CID 131879408
CID 131879408
4-hydroxyicos-3-enoic acid
CID 88697964
acetic acid;decanoic acid
CID 159015360
hexadecanoic acid;propan-2-one
CID 87722461
decanoic acid;propan-2-one
CID 158596023
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium?
The IUPAC name of carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium (CID 101276676) is carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium.
What is the SMILES notation for carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium?
The canonical SMILES for carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium is CCCCCC/C(O)=C/[N+](CC)(CC)CC(=O)O.
What is the InChIKey of carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium?
The InChIKey is GDXPQWIXYWARKR-QBFSEMIESA-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/h11H,4-10,12H2,1-3H3,(H-,16,17,18)/p+1/b13-11-.
What are the key properties of carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium?
carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium has a molecular weight of 258.38 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium is sourced from PubChem (CID 101276676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).