sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate

C23H28NNaO3 — CID 135341263

IUPACsodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate
SMILESCC#Cc1cc(C)c(C2=C([O-])C3(CCC(OCC)CC3)NC2=O)c(CC)c1.[Na+]
InChIInChI=1S/C23H29NO3.Na/c1-5-8-16-13-15(4)19(17(6-2)14-16)20-21(25)23(24-22(20)26)11-9-18(10-12-23)27-7-3;/h13-14,18,25H,6-7,9-12H2,1-4H3,(H,24,26);/q;+1/p-1
InChIKeyVKXHKAQSJPTPRI-UHFFFAOYSA-M
MW389.47 g/mol
LogP-0.15
Rot. Bonds4

About sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate

sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate (PubChem CID 135341263) has the molecular formula C23H28NNaO3 and a molecular weight of 389.47 g/mol. Its IUPAC name is sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate.

Molecular Properties

Compound Namesodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate
PubChem CID135341263
Molecular FormulaC23H28NNaO3
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Namesodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate
SMILESCC#Cc1cc(C)c(C2=C([O-])C3(CCC(OCC)CC3)NC2=O)c(CC)c1.[Na+]
InChIInChI=1S/C23H29NO3.Na/c1-5-8-16-13-15(4)19(17(6-2)14-16)20-21(25)23(24-22(20)26)11-9-18(10-12-23)27-7-3;/h13-14,18,25H,6-7,9-12H2,1-4H3,(H,24,26);/q;+1/p-1
InChIKeyVKXHKAQSJPTPRI-UHFFFAOYSA-M
XLogP-0.15
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate?
The IUPAC name of sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate (CID 135341263) is sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate.
What is the SMILES notation for sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate?
The canonical SMILES for sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate is CC#Cc1cc(C)c(C2=C([O-])C3(CCC(OCC)CC3)NC2=O)c(CC)c1.[Na+].
What is the InChIKey of sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate?
The InChIKey is VKXHKAQSJPTPRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29NO3.Na/c1-5-8-16-13-15(4)19(17(6-2)14-16)20-21(25)23(24-22(20)26)11-9-18(10-12-23)27-7-3;/h13-14,18,25H,6-7,9-12H2,1-4H3,(H,24,26);/q;+1/p-1.
What are the key properties of sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate?
sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate has a molecular weight of 389.47 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-ethoxy-3-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-olate is sourced from PubChem (CID 135341263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).