bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol

C15H18N2O6 — CID 173386989

IUPACbis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol
SMILESC=CC=C(C#N)C(=O)O.C=CC=C(C#N)C(=O)O.CC(O)CO
InChIInChI=1S/2C6H5NO2.C3H8O2/c2*1-2-3-5(4-7)6(8)9;1-3(5)2-4/h2*2-3H,1H2,(H,8,9);3-5H,2H2,1H3
InChIKeyICIUNAYSRHUJSE-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.77
Rot. Bonds5

About bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol

bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol (PubChem CID 173386989) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol
PubChem CID173386989
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Namebis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol
SMILESC=CC=C(C#N)C(=O)O.C=CC=C(C#N)C(=O)O.CC(O)CO
InChIInChI=1S/2C6H5NO2.C3H8O2/c2*1-2-3-5(4-7)6(8)9;1-3(5)2-4/h2*2-3H,1H2,(H,8,9);3-5H,2H2,1H3
InChIKeyICIUNAYSRHUJSE-UHFFFAOYSA-N
XLogP0.77
TPSA162.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid
CID 144992208
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
CID 175468977
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
propane-1,2-diol;bis(prop-1-ene)
CID 87325568
propane-1,2-diol;prop-2-enamide
CID 135223311
2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 123756126
(2E)-2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 144768753
2-cyano-6-methylhept-2-enoic acid
CID 57060321
but-2-enedioic acid;propane-1,2-diol
CID 71366935
but-2-ynoic acid;propane-1,2-diol
CID 159970219

Frequently Asked Questions

What is the IUPAC name of bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol?
The IUPAC name of bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol (CID 173386989) is bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol.
What is the SMILES notation for bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol?
The canonical SMILES for bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol is C=CC=C(C#N)C(=O)O.C=CC=C(C#N)C(=O)O.CC(O)CO.
What is the InChIKey of bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol?
The InChIKey is ICIUNAYSRHUJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5NO2.C3H8O2/c2*1-2-3-5(4-7)6(8)9;1-3(5)2-4/h2*2-3H,1H2,(H,8,9);3-5H,2H2,1H3.
What are the key properties of bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol?
bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol has a molecular weight of 322.32 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol is sourced from PubChem (CID 173386989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).