sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate

C16H14F3NaO4 — CID 58878429

IUPACsodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate
SMILESCCOC(=O)C1C([O-])=CC(=O)CC1c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C16H15F3O4.Na/c1-2-23-15(22)14-12(7-11(20)8-13(14)21)9-3-5-10(6-4-9)16(17,18)19;/h3-6,8,12,14,21H,2,7H2,1H3;/q;+1/p-1
InChIKeyITGCXPNNKDULTQ-UHFFFAOYSA-M
MW350.27 g/mol
LogP-0.81
Rot. Bonds3

About sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate

sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate (PubChem CID 58878429) has the molecular formula C16H14F3NaO4 and a molecular weight of 350.27 g/mol. Its IUPAC name is sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate.

Molecular Properties

Compound Namesodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate
PubChem CID58878429
Molecular FormulaC16H14F3NaO4
Molecular Weight350.27 g/mol
Exact Mass350.07
IUPAC Namesodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate
SMILESCCOC(=O)C1C([O-])=CC(=O)CC1c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C16H15F3O4.Na/c1-2-23-15(22)14-12(7-11(20)8-13(14)21)9-3-5-10(6-4-9)16(17,18)19;/h3-6,8,12,14,21H,2,7H2,1H3;/q;+1/p-1
InChIKeyITGCXPNNKDULTQ-UHFFFAOYSA-M
XLogP-0.81
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate?
The IUPAC name of sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate (CID 58878429) is sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate.
What is the SMILES notation for sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate?
The canonical SMILES for sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate is CCOC(=O)C1C([O-])=CC(=O)CC1c1ccc(C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate?
The InChIKey is ITGCXPNNKDULTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F3O4.Na/c1-2-23-15(22)14-12(7-11(20)8-13(14)21)9-3-5-10(6-4-9)16(17,18)19;/h3-6,8,12,14,21H,2,7H2,1H3;/q;+1/p-1.
What are the key properties of sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate?
sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate has a molecular weight of 350.27 g/mol, XLogP of -0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-ethoxycarbonyl-3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-olate is sourced from PubChem (CID 58878429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).