sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate

C17H27NaO6 — CID 23676793

IUPACsodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
SMILESCOCCOC/C(=C\C1(C(=O)[O-])CCCC1)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C17H28O6.Na/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17;/h11H,5-10,12H2,1-4H3,(H,19,20);/q;+1/p-1/b13-11+;
InChIKeyVAIVETYWFHBBFC-BNSHTTSQSA-M
MW350.39 g/mol
LogP-1.77
Rot. Bonds8

About sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate

sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate (PubChem CID 23676793) has the molecular formula C17H27NaO6 and a molecular weight of 350.39 g/mol. Its IUPAC name is sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namesodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
PubChem CID23676793
Molecular FormulaC17H27NaO6
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Namesodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
SMILESCOCCOC/C(=C\C1(C(=O)[O-])CCCC1)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C17H28O6.Na/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17;/h11H,5-10,12H2,1-4H3,(H,19,20);/q;+1/p-1/b13-11+;
InChIKeyVAIVETYWFHBBFC-BNSHTTSQSA-M
XLogP-1.77
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 5-1.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (3E,4E)-3,4-bis(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101688549
Dimethyl 4,4-bis(ethoxycarbonyl)-1,2-cyclopentanediylidenediacetate
CID 129723659
(E)-1-[2-(tert-butoxycarbonyl)-3-(2-methoxyethoxy)prop-1-enyl]-1-cyclopentanecarboxylic acid
CID 11069968
1-[(Z)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid
CID 19962513
1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid
CID 20755378
sodium 1-[(Z)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate
CID 23675367
sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate
CID 23694700
1-[2-(2-Methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid
CID 53941280
1-[4-Methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid
CID 69746466
Sodium 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate
CID 69748731
1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid
CID 139703529
dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate
CID 10913917

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate (CID 23676793) is sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate is COCCOC/C(=C\C1(C(=O)[O-])CCCC1)C(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is VAIVETYWFHBBFC-BNSHTTSQSA-M. The full InChI is InChI=1S/C17H28O6.Na/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17;/h11H,5-10,12H2,1-4H3,(H,19,20);/q;+1/p-1/b13-11+;.
What are the key properties of sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 350.39 g/mol, XLogP of -1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 23676793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).