(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide

C₁₄H₂₅NO₃S — CID 126677638

About (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide

(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide (PubChem CID 126677638) has the molecular formula C₁₄H₂₅NO₃S and a molecular weight of 287.43 g/mol. Its IUPAC name is (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide.

Molecular Properties

• Compound Name: (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide
• PubChem CID: 126677638
• Molecular Formula: C₁₄H₂₅NO₃S
• Molecular Weight: 287.43 g/mol
• Exact Mass: 287.16
• IUPAC Name: (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide
• SMILES: CCC(C)C(NC(=O)CC(O)/C=C/CCS)C(C)=O
• InChI: InChI=1S/C14H25NO3S/c1-4-10(2)14(11(3)16)15-13(18)9-12(17)7-5-6-8-19/h5,7,10,12,14,17,19H,4,6,8-9H2,1-3H3,(H,15,18)/b7-5+
• InChIKey: PLVUMVNFBJVJGM-FNORWQNLSA-N
• XLogP: 1.73
• TPSA: 66.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.43
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide?

The IUPAC name of (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide (CID 126677638) is (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide.

What is the SMILES notation for (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide?

The canonical SMILES for (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide is CCC(C)C(NC(=O)CC(O)/C=C/CCS)C(C)=O.

What is the InChIKey of (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide?

The InChIKey is PLVUMVNFBJVJGM-FNORWQNLSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-4-10(2)14(11(3)16)15-13(18)9-12(17)7-5-6-8-19/h5,7,10,12,14,17,19H,4,6,8-9H2,1-3H3,(H,15,18)/b7-5+.

What are the key properties of (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide?

(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide has a molecular weight of 287.43 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide is sourced from PubChem (CID 126677638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126677638 — identifiers, structure, computed properties (public domain)

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