sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate

C16H25NaO5 — CID 23694700

IUPACsodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate
SMILESCOCC/C(=C\C1(C(=O)[O-])CCCC1)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C16H26O5.Na/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16;/h11H,5-10H2,1-4H3,(H,18,19);/q;+1/p-1/b12-11+;
InChIKeyKABJCSYXIKUSOV-CALJPSDSSA-M
MW320.36 g/mol
LogP-1.39
Rot. Bonds6

About sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate

sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate (PubChem CID 23694700) has the molecular formula C16H25NaO5 and a molecular weight of 320.36 g/mol. Its IUPAC name is sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namesodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate
PubChem CID23694700
Molecular FormulaC16H25NaO5
Molecular Weight320.36 g/mol
Exact Mass320.16
IUPAC Namesodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate
SMILESCOCC/C(=C\C1(C(=O)[O-])CCCC1)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C16H26O5.Na/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16;/h11H,5-10H2,1-4H3,(H,18,19);/q;+1/p-1/b12-11+;
InChIKeyKABJCSYXIKUSOV-CALJPSDSSA-M
XLogP-1.39
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-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

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate (CID 23694700) is sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate is COCC/C(=C\C1(C(=O)[O-])CCCC1)C(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is KABJCSYXIKUSOV-CALJPSDSSA-M. The full InChI is InChI=1S/C16H26O5.Na/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16;/h11H,5-10H2,1-4H3,(H,18,19);/q;+1/p-1/b12-11+;.
What are the key properties of sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate?
sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 320.36 g/mol, XLogP of -1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 23694700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).