[(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid

C10H18BNO3 — CID 59674615

IUPAC[(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid
SMILESC=C(/C=C\CC(=O)N(CC)CC)B(O)O
InChIInChI=1S/C10H18BNO3/c1-4-12(5-2)10(13)8-6-7-9(3)11(14)15/h6-7,14-15H,3-5,8H2,1-2H3/b7-6-
InChIKeyOUDLPYWBLXKXBN-SREVYHEPSA-N
MW211.07 g/mol
LogP0.37
Rot. Bonds6

About [(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid

[(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid (PubChem CID 59674615) has the molecular formula C10H18BNO3 and a molecular weight of 211.07 g/mol. Its IUPAC name is [(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid.

Molecular Properties

Compound Name[(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid
PubChem CID59674615
Molecular FormulaC10H18BNO3
Molecular Weight211.07 g/mol
Exact Mass211.14
IUPAC Name[(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid
SMILESC=C(/C=C\CC(=O)N(CC)CC)B(O)O
InChIInChI=1S/C10H18BNO3/c1-4-12(5-2)10(13)8-6-7-9(3)11(14)15/h6-7,14-15H,3-5,8H2,1-2H3/b7-6-
InChIKeyOUDLPYWBLXKXBN-SREVYHEPSA-N
XLogP0.37
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.07
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-N,N-Diethyl-3-pentenamide
CID 5369259
(3E,6E)-N,N-diethylocta-3,6-dienamide
CID 10262074
3-Pentenamide, N,N-diethyl-
CID 567780
[6-(Diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid
CID 72354230
Ethyl-dimethyl-pent-3-enoylazanium
CID 91155652
[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 140686603
(3Z,5Z)-N,N-dipropylocta-3,5-dienamide
CID 155442144
[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid
CID 159604957
[(2Z,4E)-5-(dimethylcarbamoyl)-4-methylhepta-2,4,6-trien-2-yl]boronic acid
CID 173975254
N,N-diethylhex-3-enamide
CID 4222769
(E)-N,N-diethylhex-3-enamide
CID 6040997
N-Methyl-N-(prop-2-en-1-yl)hexa-3,5-dienamide
CID 71412783

Frequently Asked Questions

What is the IUPAC name of [(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid?
The IUPAC name of [(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid (CID 59674615) is [(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid.
What is the SMILES notation for [(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid?
The canonical SMILES for [(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid is C=C(/C=C\CC(=O)N(CC)CC)B(O)O.
What is the InChIKey of [(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid?
The InChIKey is OUDLPYWBLXKXBN-SREVYHEPSA-N. The full InChI is InChI=1S/C10H18BNO3/c1-4-12(5-2)10(13)8-6-7-9(3)11(14)15/h6-7,14-15H,3-5,8H2,1-2H3/b7-6-.
What are the key properties of [(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid?
[(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid has a molecular weight of 211.07 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid is sourced from PubChem (CID 59674615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).