(1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium

C14H15N2O2+ — CID 10800195

IUPAC(1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium
SMILESC/C=C\CO/C(O)=C(/C=C/c1ccccc1)[N+]#N
InChIInChI=1S/C14H14N2O2/c1-2-3-11-18-14(17)13(16-15)10-9-12-7-5-4-6-8-12/h2-10H,11H2,1H3/p+1/b3-2-,10-9+,14-13-
InChIKeyCVHMVFLQDQBXDG-QWNCEMGNSA-O
MW243.29 g/mol
LogP3.87
Rot. Bonds5

About (1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium

(1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium (PubChem CID 10800195) has the molecular formula C14H15N2O2+ and a molecular weight of 243.29 g/mol. Its IUPAC name is (1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium.

Molecular Properties

Compound Name(1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium
PubChem CID10800195
Molecular FormulaC14H15N2O2+
Molecular Weight243.29 g/mol
Exact Mass243.11
IUPAC Name(1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium
SMILESC/C=C\CO/C(O)=C(/C=C/c1ccccc1)[N+]#N
InChIInChI=1S/C14H14N2O2/c1-2-3-11-18-14(17)13(16-15)10-9-12-7-5-4-6-8-12/h2-10H,11H2,1H3/p+1/b3-2-,10-9+,14-13-
InChIKeyCVHMVFLQDQBXDG-QWNCEMGNSA-O
XLogP3.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z,3E)-1-hydroxy-1-(3-methylbut-2-enoxy)-4-phenylbuta-1,3-diene-2-diazonium
CID 10587173
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
3-methylidenehepta-1,5-dienylbenzene
CID 90998971
(1E,5E)-1-phenylhepta-1,5-dien-4-ol
CID 100975516
[(1E,4E)-hexa-1,4-dienyl]benzene
CID 13068859
[(E)-but-2-enyl] benzoate
CID 5352600
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(1Z,3Z)-3-bromopenta-1,3-dienyl]benzene
CID 143617374
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
[(2E,4E)-5-phenylpenta-2,4-dienyl] (E)-3-phenylprop-2-enoate
CID 53253335
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
methane;3-phenylprop-2-enyl acetate
CID 161251880

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium?
The IUPAC name of (1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium (CID 10800195) is (1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium.
What is the SMILES notation for (1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium?
The canonical SMILES for (1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium is C/C=C\CO/C(O)=C(/C=C/c1ccccc1)[N+]#N.
What is the InChIKey of (1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium?
The InChIKey is CVHMVFLQDQBXDG-QWNCEMGNSA-O. The full InChI is InChI=1S/C14H14N2O2/c1-2-3-11-18-14(17)13(16-15)10-9-12-7-5-4-6-8-12/h2-10H,11H2,1H3/p+1/b3-2-,10-9+,14-13-.
What are the key properties of (1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium?
(1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium has a molecular weight of 243.29 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-[(Z)-but-2-enoxy]-1-hydroxy-4-phenylbuta-1,3-diene-2-diazonium is sourced from PubChem (CID 10800195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).