sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride

C14H23NaO4 — CID 175566850

IUPACsodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride
SMILESCCCCCC1CC(=O)C=C(O)C1C(=O)OCC.[H-].[Na+]
InChIInChI=1S/C14H22O4.Na.H/c1-3-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18-4-2;;/h9-10,13,16H,3-8H2,1-2H3;;/q;+1;-1
InChIKeyBKPCDTJTBLCPEP-UHFFFAOYSA-N
MW278.32 g/mol
LogP-0.11
Rot. Bonds6

About sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride

sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride (PubChem CID 175566850) has the molecular formula C14H23NaO4 and a molecular weight of 278.32 g/mol. Its IUPAC name is sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride.

Molecular Properties

Compound Namesodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride
PubChem CID175566850
Molecular FormulaC14H23NaO4
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Namesodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride
SMILESCCCCCC1CC(=O)C=C(O)C1C(=O)OCC.[H-].[Na+]
InChIInChI=1S/C14H22O4.Na.H/c1-3-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18-4-2;;/h9-10,13,16H,3-8H2,1-2H3;;/q;+1;-1
InChIKeyBKPCDTJTBLCPEP-UHFFFAOYSA-N
XLogP-0.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride?
The IUPAC name of sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride (CID 175566850) is sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride.
What is the SMILES notation for sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride?
The canonical SMILES for sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride is CCCCCC1CC(=O)C=C(O)C1C(=O)OCC.[H-].[Na+].
What is the InChIKey of sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride?
The InChIKey is BKPCDTJTBLCPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4.Na.H/c1-3-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18-4-2;;/h9-10,13,16H,3-8H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride?
sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride has a molecular weight of 278.32 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride is sourced from PubChem (CID 175566850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).