(Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid

C20H31NO3S — CID 20821557

About (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid

(Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid (PubChem CID 20821557) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid
• PubChem CID: 20821557
• Molecular Formula: C20H31NO3S
• Molecular Weight: 365.54 g/mol
• Exact Mass: 365.20
• IUPAC Name: (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid
• SMILES: CC(=O)N/C(=C\SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C20H31NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,14H,6-7,9,11,13H2,1-5H3,(H,21,22)(H,23,24)/b16-10+,17-12+,19-14-
• InChIKey: FOYLGUSPVUJOBP-JHTVKFCCSA-N
• XLogP: 5.20
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid?

The IUPAC name of (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid (CID 20821557) is (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid.

What is the SMILES notation for (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid?

The canonical SMILES for (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid is CC(=O)N/C(=C\SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.

What is the InChIKey of (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid?

The InChIKey is FOYLGUSPVUJOBP-JHTVKFCCSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,14H,6-7,9,11,13H2,1-5H3,(H,21,22)(H,23,24)/b16-10+,17-12+,19-14-.

What are the key properties of (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid?

(Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid has a molecular weight of 365.54 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid is sourced from PubChem (CID 20821557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).