ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen

C24H50N2O3 — CID 144509200

About ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen

ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen (PubChem CID 144509200) has the molecular formula C24H50N2O3 and a molecular weight of 414.68 g/mol. Its IUPAC name is ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen
• PubChem CID: 144509200
• Molecular Formula: C24H50N2O3
• Molecular Weight: 414.68 g/mol
• Exact Mass: 414.38
• IUPAC Name: ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen
• SMILES: C=C(C)C(C)C(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)CCCCC)C(C)C.CC.[H][H].[H][H]
• InChI: InChI=1S/C22H40N2O3.C2H6.2H2/c1-9-10-11-12-19(25)24-20(16(6)7)22(27)23-18(13-14(2)3)21(26)17(8)15(4)5;1-2;;/h14,16-18,20H,4,9-13H2,1-3,5-8H3,(H,23,27)(H,24,25);1-2H3;2*1H/t17?,18-,20?;;;/m0.../s1
• InChIKey: DJXNGHTWFPLBDY-ARLRKTDQSA-N
• XLogP: 5.54
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.68
LogP ≤ 5	5.54
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'}

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen?

The IUPAC name of ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen (CID 144509200) is ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen.

What is the SMILES notation for ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen?

The canonical SMILES for ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen is C=C(C)C(C)C(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)CCCCC)C(C)C.CC.[H][H].[H][H].

What is the InChIKey of ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen?

The InChIKey is DJXNGHTWFPLBDY-ARLRKTDQSA-N. The full InChI is InChI=1S/C22H40N2O3.C2H6.2H2/c1-9-10-11-12-19(25)24-20(16(6)7)22(27)23-18(13-14(2)3)21(26)17(8)15(4)5;1-2;;/h14,16-18,20H,4,9-13H2,1-3,5-8H3,(H,23,27)(H,24,25);1-2H3;2*1H/t17?,18-,20?;;;/m0.../s1.

What are the key properties of ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen?

ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen has a molecular weight of 414.68 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen is sourced from PubChem (CID 144509200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).