2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate

C30H61N3O7 — CID 88853018

IUPAC2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate
SMILESCCCC(N)(C(=O)O)N(C)C.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C18H34O3.C7H16N2O2.C5H11NO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-4-5-7(8,6(10)11)9(2)3;1-6(2,3)4-5(7)8/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4-5,8H2,1-3H3,(H,10,11);4H2,1-3H3/b12-9-;;/t17-;;/m1../s1
InChIKeyIZPXKSKKETZRIX-GKKIQAINSA-N
MW575.83 g/mol
LogP3.61
Rot. Bonds21

About 2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate

2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate (PubChem CID 88853018) has the molecular formula C30H61N3O7 and a molecular weight of 575.83 g/mol. Its IUPAC name is 2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate
PubChem CID88853018
Molecular FormulaC30H61N3O7
Molecular Weight575.83 g/mol
Exact Mass575.45
IUPAC Name2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate
SMILESCCCC(N)(C(=O)O)N(C)C.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C18H34O3.C7H16N2O2.C5H11NO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-4-5-7(8,6(10)11)9(2)3;1-6(2,3)4-5(7)8/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4-5,8H2,1-3H3,(H,10,11);4H2,1-3H3/b12-9-;;/t17-;;/m1../s1
InChIKeyIZPXKSKKETZRIX-GKKIQAINSA-N
XLogP3.61
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.83
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid
CID 173324209
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid
CID 174790146
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate (CID 88853018) is 2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate is CCCC(N)(C(=O)O)N(C)C.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is IZPXKSKKETZRIX-GKKIQAINSA-N. The full InChI is InChI=1S/C18H34O3.C7H16N2O2.C5H11NO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-4-5-7(8,6(10)11)9(2)3;1-6(2,3)4-5(7)8/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4-5,8H2,1-3H3,(H,10,11);4H2,1-3H3/b12-9-;;/t17-;;/m1../s1.
What are the key properties of 2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate?
2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 575.83 g/mol, XLogP of 3.61, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(dimethylamino)pentanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 88853018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).