sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide

C23H31NaO6 — CID 158369756

IUPACsodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide
SMILESC.CCC(=O)/C=C/c1ccc(O)cc1.CCC(C)=O.O=Cc1ccc(O)cc1.[Na+].[OH-]
InChIInChI=1S/C11H12O2.C7H6O2.C4H8O.CH4.Na.H2O/c1-2-10(12)6-3-9-4-7-11(13)8-5-9;8-5-6-1-3-7(9)4-2-6;1-3-4(2)5;;;/h3-8,13H,2H2,1H3;1-5,9H;3H2,1-2H3;1H4;;1H2/q;;;;+1;/p-1/b6-3+;;;;;
InChIKeyGULUKQYYJFHSMA-NHNPFYHNSA-M
MW426.49 g/mol
LogP2.04
Rot. Bonds5

About sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide

sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide (PubChem CID 158369756) has the molecular formula C23H31NaO6 and a molecular weight of 426.49 g/mol. Its IUPAC name is sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide.

Molecular Properties

Compound Namesodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide
PubChem CID158369756
Molecular FormulaC23H31NaO6
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Namesodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide
SMILESC.CCC(=O)/C=C/c1ccc(O)cc1.CCC(C)=O.O=Cc1ccc(O)cc1.[Na+].[OH-]
InChIInChI=1S/C11H12O2.C7H6O2.C4H8O.CH4.Na.H2O/c1-2-10(12)6-3-9-4-7-11(13)8-5-9;8-5-6-1-3-7(9)4-2-6;1-3-4(2)5;;;/h3-8,13H,2H2,1H3;1-5,9H;3H2,1-2H3;1H4;;1H2/q;;;;+1;/p-1/b6-3+;;;;;
InChIKeyGULUKQYYJFHSMA-NHNPFYHNSA-M
XLogP2.04
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide?
The IUPAC name of sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide (CID 158369756) is sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide.
What is the SMILES notation for sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide?
The canonical SMILES for sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide is C.CCC(=O)/C=C/c1ccc(O)cc1.CCC(C)=O.O=Cc1ccc(O)cc1.[Na+].[OH-].
What is the InChIKey of sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide?
The InChIKey is GULUKQYYJFHSMA-NHNPFYHNSA-M. The full InChI is InChI=1S/C11H12O2.C7H6O2.C4H8O.CH4.Na.H2O/c1-2-10(12)6-3-9-4-7-11(13)8-5-9;8-5-6-1-3-7(9)4-2-6;1-3-4(2)5;;;/h3-8,13H,2H2,1H3;1-5,9H;3H2,1-2H3;1H4;;1H2/q;;;;+1;/p-1/b6-3+;;;;;.
What are the key properties of sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide?
sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide has a molecular weight of 426.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide is sourced from PubChem (CID 158369756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).