sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate

C14H21NaO4 — CID 140821813

IUPACsodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate
SMILESCCCCCC1CC(=O)CC([O-])=C1C(=O)OCC.[Na+]
InChIInChI=1S/C14H22O4.Na/c1-3-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18-4-2;/h10,16H,3-9H2,1-2H3;/q;+1/p-1
InChIKeyLMVPDLKBUSVVGE-UHFFFAOYSA-M
MW276.31 g/mol
LogP-1.27
Rot. Bonds6

About sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate

sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate (PubChem CID 140821813) has the molecular formula C14H21NaO4 and a molecular weight of 276.31 g/mol. Its IUPAC name is sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate.

Molecular Properties

Compound Namesodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate
PubChem CID140821813
Molecular FormulaC14H21NaO4
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Namesodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate
SMILESCCCCCC1CC(=O)CC([O-])=C1C(=O)OCC.[Na+]
InChIInChI=1S/C14H22O4.Na/c1-3-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18-4-2;/h10,16H,3-9H2,1-2H3;/q;+1/p-1
InChIKeyLMVPDLKBUSVVGE-UHFFFAOYSA-M
XLogP-1.27
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Agn-PC-00N1L3
CID 11139543
ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate
CID 141394225
1-Cyclopentene-1-carboxylic acid, 2-methyl-3-oxo-4-pentyl-, ethyl ester
CID 9991799
Dimethyl 1-(2-oxopropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 12379917
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
CID 102596020
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 102596022
Ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate
CID 135038857
Ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135041479
Ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
CID 135041487
ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate
CID 122392930
Ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate
CID 139597221
ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate
CID 54688193

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate?
The IUPAC name of sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate (CID 140821813) is sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate.
What is the SMILES notation for sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate?
The canonical SMILES for sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate is CCCCCC1CC(=O)CC([O-])=C1C(=O)OCC.[Na+].
What is the InChIKey of sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate?
The InChIKey is LMVPDLKBUSVVGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O4.Na/c1-3-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18-4-2;/h10,16H,3-9H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate?
sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate has a molecular weight of 276.31 g/mol, XLogP of -1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate is sourced from PubChem (CID 140821813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).