(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid

C31H51NO6 — CID 129185008

About (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid

(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid (PubChem CID 129185008) has the molecular formula C31H51NO6 and a molecular weight of 533.75 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid.

Molecular Properties

• Compound Name: (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
• PubChem CID: 129185008
• Molecular Formula: C31H51NO6
• Molecular Weight: 533.75 g/mol
• Exact Mass: 533.37
• IUPAC Name: (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
• SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCCO.CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O
• InChI: InChI=1S/C22H32O2.C9H19NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-9(2,6-12)7(13)8(14)10-4-3-5-11/h10-21H,2-9H2,1H3,(H,23,24);7,11-13H,3-6H2,1-2H3,(H,10,14)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+;/t;7-/m.0/s1
• InChIKey: BVGSYCRAIHMZTI-ZIKHSMHRSA-N
• XLogP: 5.41
• TPSA: 127.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.75
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid?

The IUPAC name of (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid (CID 129185008) is (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid.

What is the SMILES notation for (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid?

The canonical SMILES for (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid is CC(C)(CO)[C@@H](O)C(=O)NCCCO.CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O.

What is the InChIKey of (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid?

The InChIKey is BVGSYCRAIHMZTI-ZIKHSMHRSA-N. The full InChI is InChI=1S/C22H32O2.C9H19NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-9(2,6-12)7(13)8(14)10-4-3-5-11/h10-21H,2-9H2,1H3,(H,23,24);7,11-13H,3-6H2,1-2H3,(H,10,14)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+;/t;7-/m.0/s1.

What are the key properties of (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid?

(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid has a molecular weight of 533.75 g/mol, XLogP of 5.41, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid is sourced from PubChem (CID 129185008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).