2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione

C27H40O4 — CID 101242469

About 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 101242469) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 101242469
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O)C1=O
• InChI: InChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-25(29)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)17-22(4)26(23)30/h9,12-13,17-18,25,29,31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+
• InChIKey: LJDGRLBUXSKFJE-HDHMXJLPSA-N
• XLogP: 5.71
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 101242469) is 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O)C1=O.

What is the InChIKey of 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is LJDGRLBUXSKFJE-HDHMXJLPSA-N. The full InChI is InChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-25(29)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)17-22(4)26(23)30/h9,12-13,17-18,25,29,31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+.

What are the key properties of 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?

2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 428.61 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 101242469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).