2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium

C18H27NO7 — CID 173148456

IUPAC2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)CC=C.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C12H20N.C6H8O7/c1-5-9-13(10-6-2,11-7-3)12-8-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8H,1-4,9-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyQQWKUMDRYQHCJW-UHFFFAOYSA-M
MW369.41 g/mol
LogP-0.04
Rot. Bonds13

About 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium

2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium (PubChem CID 173148456) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium.

Molecular Properties

Compound Name2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium
PubChem CID173148456
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)CC=C.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C12H20N.C6H8O7/c1-5-9-13(10-6-2,11-7-3)12-8-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8H,1-4,9-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyQQWKUMDRYQHCJW-UHFFFAOYSA-M
XLogP-0.04
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
CID 159582063
potassium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;phosphane
CID 172750704
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505
aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
CID 173284273
sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389
potassium;sodium;azane;2-(carboxymethyl)-2-hydroxybutanedioate
CID 174712440
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
sulfane;tetrakis(prop-2-enyl)azanium
CID 174809251
potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate
CID 174420793

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium?
The IUPAC name of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium (CID 173148456) is 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium.
What is the SMILES notation for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium?
The canonical SMILES for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium is C=CC[N+](CC=C)(CC=C)CC=C.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].
What is the InChIKey of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium?
The InChIKey is QQWKUMDRYQHCJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N.C6H8O7/c1-5-9-13(10-6-2,11-7-3)12-8-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8H,1-4,9-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;/p-1.
What are the key properties of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium?
2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium has a molecular weight of 369.41 g/mol, XLogP of -0.04, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium is sourced from PubChem (CID 173148456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).