acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate

C14H23NO15 — CID 174282243

IUPACacetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate
SMILESCC(=O)O.CC(=O)O.N#CC(=O)O.O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/2C4H6O4.C2HNO2.2C2H4O2.H2O/c2*5-3(6)1-2-4(7)8;3-1-2(4)5;2*1-2(3)4;/h2*1-2H2,(H,5,6)(H,7,8);(H,4,5);2*1H3,(H,3,4);1H2
InChIKeyAPSJFKQFASVMJQ-UHFFFAOYSA-N
MW445.33 g/mol
LogP-1.18
Rot. Bonds6

About acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate

acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate (PubChem CID 174282243) has the molecular formula C14H23NO15 and a molecular weight of 445.33 g/mol. Its IUPAC name is acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate.

Molecular Properties

Compound Nameacetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate
PubChem CID174282243
Molecular FormulaC14H23NO15
Molecular Weight445.33 g/mol
Exact Mass445.11
IUPAC Nameacetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate
SMILESCC(=O)O.CC(=O)O.N#CC(=O)O.O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/2C4H6O4.C2HNO2.2C2H4O2.H2O/c2*5-3(6)1-2-4(7)8;3-1-2(4)5;2*1-2(3)4;/h2*1-2H2,(H,5,6)(H,7,8);(H,4,5);2*1H3,(H,3,4);1H2
InChIKeyAPSJFKQFASVMJQ-UHFFFAOYSA-N
XLogP-1.18
TPSA316.39 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 5-1.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate 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

acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetic acid;carbonocyanidic acid
CID 87059640
butanedioic acid;oxalonitrile
CID 175322559
acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173366193
potassium;acetic acid;carbonocyanidic acid;ethanol;hydride
CID 175025559
azane;butanedioic acid;dihydrate
CID 141112137
carbonocyanidic acid;iron
CID 87844648
butanedioic acid;zinc;dihydrate
CID 175420905
butanedioic acid;zinc;dihydrate
CID 175091968
acetic acid;copper;tetrahydrate
CID 174987163
acetic acid;copper;dihydrate
CID 172826856
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate?
The IUPAC name of acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate (CID 174282243) is acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate.
What is the SMILES notation for acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate?
The canonical SMILES for acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate is CC(=O)O.CC(=O)O.N#CC(=O)O.O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate?
The InChIKey is APSJFKQFASVMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O4.C2HNO2.2C2H4O2.H2O/c2*5-3(6)1-2-4(7)8;3-1-2(4)5;2*1-2(3)4;/h2*1-2H2,(H,5,6)(H,7,8);(H,4,5);2*1H3,(H,3,4);1H2.
What are the key properties of acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate?
acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate has a molecular weight of 445.33 g/mol, XLogP of -1.18, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate is sourced from PubChem (CID 174282243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).