azane;2-(2-ethylhexyl)but-2-enedioic acid

C12H23NO4 — CID 173356782

IUPACazane;2-(2-ethylhexyl)but-2-enedioic acid
SMILESCCCCC(CC)CC(=CC(=O)O)C(=O)O.N
InChIInChI=1S/C12H20O4.H3N/c1-3-5-6-9(4-2)7-10(12(15)16)8-11(13)14;/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16);1H3
InChIKeyCBXPSQBRHOIFMX-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.85
Rot. Bonds8

About azane;2-(2-ethylhexyl)but-2-enedioic acid

azane;2-(2-ethylhexyl)but-2-enedioic acid (PubChem CID 173356782) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is azane;2-(2-ethylhexyl)but-2-enedioic acid.

Molecular Properties

Compound Nameazane;2-(2-ethylhexyl)but-2-enedioic acid
PubChem CID173356782
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameazane;2-(2-ethylhexyl)but-2-enedioic acid
SMILESCCCCC(CC)CC(=CC(=O)O)C(=O)O.N
InChIInChI=1S/C12H20O4.H3N/c1-3-5-6-9(4-2)7-10(12(15)16)8-11(13)14;/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16);1H3
InChIKeyCBXPSQBRHOIFMX-UHFFFAOYSA-N
XLogP2.85
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze azane;2-(2-ethylhexyl)but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)
CID 173274924
(Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury
CID 67726583
2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid
CID 173168206
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid
CID 174892129
2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid
CID 87395007
2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid
CID 70467446
3-ethyloctanoic acid;neodymium
CID 174650378
zinc bis(3-ethylheptanoate)
CID 159696376
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethylhexadecanoic acid
CID 14298660
(Z)-but-2-enedioic acid;3-(chloromethyl)heptane
CID 162335318

Frequently Asked Questions

What is the IUPAC name of azane;2-(2-ethylhexyl)but-2-enedioic acid?
The IUPAC name of azane;2-(2-ethylhexyl)but-2-enedioic acid (CID 173356782) is azane;2-(2-ethylhexyl)but-2-enedioic acid.
What is the SMILES notation for azane;2-(2-ethylhexyl)but-2-enedioic acid?
The canonical SMILES for azane;2-(2-ethylhexyl)but-2-enedioic acid is CCCCC(CC)CC(=CC(=O)O)C(=O)O.N.
What is the InChIKey of azane;2-(2-ethylhexyl)but-2-enedioic acid?
The InChIKey is CBXPSQBRHOIFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.H3N/c1-3-5-6-9(4-2)7-10(12(15)16)8-11(13)14;/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16);1H3.
What are the key properties of azane;2-(2-ethylhexyl)but-2-enedioic acid?
azane;2-(2-ethylhexyl)but-2-enedioic acid has a molecular weight of 245.32 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(2-ethylhexyl)but-2-enedioic acid is sourced from PubChem (CID 173356782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).