azane;2-hexa-2,5-dienylbutanedioic acid

C10H20N2O4 — CID 175554950

IUPACazane;2-hexa-2,5-dienylbutanedioic acid
SMILESC=CCC=CCC(CC(=O)O)C(=O)O.N.N
InChIInChI=1S/C10H14O4.2H3N/c1-2-3-4-5-6-8(10(13)14)7-9(11)12;;/h2,4-5,8H,1,3,6-7H2,(H,11,12)(H,13,14);2*1H3
InChIKeyCBJMNHCLONJXAZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.01
Rot. Bonds7

About azane;2-hexa-2,5-dienylbutanedioic acid

azane;2-hexa-2,5-dienylbutanedioic acid (PubChem CID 175554950) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is azane;2-hexa-2,5-dienylbutanedioic acid.

Molecular Properties

Compound Nameazane;2-hexa-2,5-dienylbutanedioic acid
PubChem CID175554950
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Nameazane;2-hexa-2,5-dienylbutanedioic acid
SMILESC=CCC=CCC(CC(=O)O)C(=O)O.N.N
InChIInChI=1S/C10H14O4.2H3N/c1-2-3-4-5-6-8(10(13)14)7-9(11)12;;/h2,4-5,8H,1,3,6-7H2,(H,11,12)(H,13,14);2*1H3
InChIKeyCBJMNHCLONJXAZ-UHFFFAOYSA-N
XLogP2.01
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-hex-4-ene-1,2,6-tricarboxylic acid
CID 19864714
methane;2-prop-2-enylbutanedioic acid;hydrofluoride
CID 174751043
hydroperoxyethene;2-(3-hydroperoxyprop-2-enyl)butanedioic acid
CID 91279772
(4E)-3-ethenylocta-4,7-dienoic acid
CID 88742421
2-pentacos-2-enylbutanedioic acid
CID 139984745
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
CID 101278133
2-pentadec-2-enylbutanedioic acid
CID 54072439
2-[(2E,12E)-tetradeca-2,12-dienyl]butanedioic acid
CID 101278112
CID 170844575
CID 170844575
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092

Frequently Asked Questions

What is the IUPAC name of azane;2-hexa-2,5-dienylbutanedioic acid?
The IUPAC name of azane;2-hexa-2,5-dienylbutanedioic acid (CID 175554950) is azane;2-hexa-2,5-dienylbutanedioic acid.
What is the SMILES notation for azane;2-hexa-2,5-dienylbutanedioic acid?
The canonical SMILES for azane;2-hexa-2,5-dienylbutanedioic acid is C=CCC=CCC(CC(=O)O)C(=O)O.N.N.
What is the InChIKey of azane;2-hexa-2,5-dienylbutanedioic acid?
The InChIKey is CBJMNHCLONJXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.2H3N/c1-2-3-4-5-6-8(10(13)14)7-9(11)12;;/h2,4-5,8H,1,3,6-7H2,(H,11,12)(H,13,14);2*1H3.
What are the key properties of azane;2-hexa-2,5-dienylbutanedioic acid?
azane;2-hexa-2,5-dienylbutanedioic acid has a molecular weight of 232.28 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-hexa-2,5-dienylbutanedioic acid is sourced from PubChem (CID 175554950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).