2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C29H46O3 — CID 67131572

About 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 67131572) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 67131572
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CC[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)=C(C)C1=O
• InChI: InChI=1S/C29H46O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h14,16,20,32H,9-13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m0/s1
• InChIKey: HVRAIFGDNFAOFT-AIEICBQISA-N
• XLogP: 7.60
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 67131572) is 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)=C(C)C1=O.

What is the InChIKey of 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is HVRAIFGDNFAOFT-AIEICBQISA-N. The full InChI is InChI=1S/C29H46O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h14,16,20,32H,9-13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m0/s1.

What are the key properties of 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 442.68 g/mol, XLogP of 7.60, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67131572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).