2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid

C12H18N2O8 — CID 141273463

IUPAC2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid
SMILESO=C(O)CC(CC/N=N/CCC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O8/c15-9(16)5-7(11(19)20)1-3-13-14-4-2-8(12(21)22)6-10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/b14-13+
InChIKeyMDPWJVDHNBOGIR-BUHFOSPRSA-N
MW318.28 g/mol
LogP0.57
Rot. Bonds12

About 2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid

2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid (PubChem CID 141273463) has the molecular formula C12H18N2O8 and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid
PubChem CID141273463
Molecular FormulaC12H18N2O8
Molecular Weight318.28 g/mol
Exact Mass318.11
IUPAC Name2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid
SMILESO=C(O)CC(CC/N=N/CCC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O8/c15-9(16)5-7(11(19)20)1-3-13-14-4-2-8(12(21)22)6-10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/b14-13+
InChIKeyMDPWJVDHNBOGIR-BUHFOSPRSA-N
XLogP0.57
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
(2S)-2-propylbutanedioic acid
CID 12648185
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
hexane-1,2,5-tricarboxylic acid
CID 14251275
(2R)-2-(4-methyl-3-oxopentyl)butanedioic acid
CID 88992958
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
CID 87764035
CID 87764035
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
trisodium;hydride;propane-1,2,3-tricarboxylic acid;hydrate
CID 173458635

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid?
The IUPAC name of 2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid (CID 141273463) is 2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid.
What is the SMILES notation for 2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid?
The canonical SMILES for 2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid is O=C(O)CC(CC/N=N/CCC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid?
The InChIKey is MDPWJVDHNBOGIR-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H18N2O8/c15-9(16)5-7(11(19)20)1-3-13-14-4-2-8(12(21)22)6-10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/b14-13+.
What are the key properties of 2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid?
2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid has a molecular weight of 318.28 g/mol, XLogP of 0.57, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid is sourced from PubChem (CID 141273463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).