5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol

C32H52O2 — CID 146438837

About 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol

5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol (PubChem CID 146438837) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol.

Molecular Properties

• Compound Name: 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol
• PubChem CID: 146438837
• Molecular Formula: C32H52O2
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.40
• IUPAC Name: 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol
• SMILES: CCC1=C2CCC(C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC2=C(CC)C(CC)C1O
• InChI: InChI=1S/C32H52O2/c1-9-26-28(11-3)31-29(27(10-2)30(26)33)20-22-32(8,34-31)21-14-19-25(7)18-13-17-24(6)16-12-15-23(4)5/h15,17,19,26,30,33H,9-14,16,18,20-22H2,1-8H3/b24-17+,25-19+
• InChIKey: XOXQUDXHCVTSGS-OCQYTUGVSA-N
• XLogP: 9.53
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol?

The IUPAC name of 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol (CID 146438837) is 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol.

What is the SMILES notation for 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol?

The canonical SMILES for 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol is CCC1=C2CCC(C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC2=C(CC)C(CC)C1O.

What is the InChIKey of 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol?

The InChIKey is XOXQUDXHCVTSGS-OCQYTUGVSA-N. The full InChI is InChI=1S/C32H52O2/c1-9-26-28(11-3)31-29(27(10-2)30(26)33)20-22-32(8,34-31)21-14-19-25(7)18-13-17-24(6)16-12-15-23(4)5/h15,17,19,26,30,33H,9-14,16,18,20-22H2,1-8H3/b24-17+,25-19+.

What are the key properties of 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol?

5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol has a molecular weight of 468.77 g/mol, XLogP of 9.53, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,8-triethyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,6,7-tetrahydrochromen-6-ol is sourced from PubChem (CID 146438837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).