butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)

C12H16N2O6 — CID 86733830

IUPACbutane-1,4-diol;bis(2-cyanoprop-2-enoic acid)
SMILESC=C(C#N)C(=O)O.C=C(C#N)C(=O)O.OCCCCO
InChIInChI=1S/2C4H3NO2.C4H10O2/c2*1-3(2-5)4(6)7;5-3-1-2-4-6/h2*1H2,(H,6,7);5-6H,1-4H2
InChIKeyMOJFQWXLEWTWTI-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.05
Rot. Bonds5

About butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)

butane-1,4-diol;bis(2-cyanoprop-2-enoic acid) (PubChem CID 86733830) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is butane-1,4-diol;bis(2-cyanoprop-2-enoic acid).

Molecular Properties

Compound Namebutane-1,4-diol;bis(2-cyanoprop-2-enoic acid)
PubChem CID86733830
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Namebutane-1,4-diol;bis(2-cyanoprop-2-enoic acid)
SMILESC=C(C#N)C(=O)O.C=C(C#N)C(=O)O.OCCCCO
InChIInChI=1S/2C4H3NO2.C4H10O2/c2*1-3(2-5)4(6)7;5-3-1-2-4-6/h2*1H2,(H,6,7);5-6H,1-4H2
InChIKeyMOJFQWXLEWTWTI-UHFFFAOYSA-N
XLogP0.05
TPSA162.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)?
The IUPAC name of butane-1,4-diol;bis(2-cyanoprop-2-enoic acid) (CID 86733830) is butane-1,4-diol;bis(2-cyanoprop-2-enoic acid).
What is the SMILES notation for butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)?
The canonical SMILES for butane-1,4-diol;bis(2-cyanoprop-2-enoic acid) is C=C(C#N)C(=O)O.C=C(C#N)C(=O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)?
The InChIKey is MOJFQWXLEWTWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H3NO2.C4H10O2/c2*1-3(2-5)4(6)7;5-3-1-2-4-6/h2*1H2,(H,6,7);5-6H,1-4H2.
What are the key properties of butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)?
butane-1,4-diol;bis(2-cyanoprop-2-enoic acid) has a molecular weight of 284.27 g/mol, XLogP of 0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;bis(2-cyanoprop-2-enoic acid) is sourced from PubChem (CID 86733830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).