2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate

C21H31O4- — CID 134858955

About 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate

2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate (PubChem CID 134858955) has the molecular formula C21H31O4- and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate.

Molecular Properties

• Compound Name: 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate
• PubChem CID: 134858955
• Molecular Formula: C21H31O4-
• Molecular Weight: 347.48 g/mol
• Exact Mass: 347.22
• IUPAC Name: 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate
• SMILES: C=C(CCC=O)CC[C@]1(C)CC[C@@H](C(C)(C)[O-])/C1=C\C=C\C(=O)OC
• InChI: InChI=1S/C21H31O4/c1-16(8-7-15-22)11-13-21(4)14-12-17(20(2,3)24)18(21)9-6-10-19(23)25-5/h6,9-10,15,17H,1,7-8,11-14H2,2-5H3/q-1/b10-6+,18-9+/t17-,21-/m1/s1
• InChIKey: KOCKUMDQBDGYHX-LSKLNASISA-N
• XLogP: 3.51
• TPSA: 66.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.48
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate?

The IUPAC name of 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate (CID 134858955) is 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate.

What is the SMILES notation for 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate?

The canonical SMILES for 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate is C=C(CCC=O)CC[C@]1(C)CC[C@@H](C(C)(C)[O-])/C1=C\C=C\C(=O)OC.

What is the InChIKey of 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate?

The InChIKey is KOCKUMDQBDGYHX-LSKLNASISA-N. The full InChI is InChI=1S/C21H31O4/c1-16(8-7-15-22)11-13-21(4)14-12-17(20(2,3)24)18(21)9-6-10-19(23)25-5/h6,9-10,15,17H,1,7-8,11-14H2,2-5H3/q-1/b10-6+,18-9+/t17-,21-/m1/s1.

What are the key properties of 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate?

2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate has a molecular weight of 347.48 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate is sourced from PubChem (CID 134858955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).