(7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate

C28H47O2- — CID 143728359

About (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate

(7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate (PubChem CID 143728359) has the molecular formula C28H47O2- and a molecular weight of 415.68 g/mol. Its IUPAC name is (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate.

Molecular Properties

• Compound Name: (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate
• PubChem CID: 143728359
• Molecular Formula: C28H47O2-
• Molecular Weight: 415.68 g/mol
• Exact Mass: 415.36
• IUPAC Name: (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate
• SMILES: C=C([O-])C(C)CCC/C(C)=C/CCCCCCC1(C)CCC2=CCC(C)C(C)C2O1
• InChI: InChI=1S/C28H48O2/c1-21(14-12-15-23(3)25(5)29)13-10-8-7-9-11-19-28(6)20-18-26-17-16-22(2)24(4)27(26)30-28/h13,17,22-24,27,29H,5,7-12,14-16,18-20H2,1-4,6H3/p-1/b21-13+
• InChIKey: DNFQMNSWZAAXGE-FYJGNVAPSA-M
• XLogP: 7.49
• TPSA: 32.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.68
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate?

The IUPAC name of (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate (CID 143728359) is (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate.

What is the SMILES notation for (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate?

The canonical SMILES for (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate is C=C([O-])C(C)CCC/C(C)=C/CCCCCCC1(C)CCC2=CCC(C)C(C)C2O1.

What is the InChIKey of (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate?

The InChIKey is DNFQMNSWZAAXGE-FYJGNVAPSA-M. The full InChI is InChI=1S/C28H48O2/c1-21(14-12-15-23(3)25(5)29)13-10-8-7-9-11-19-28(6)20-18-26-17-16-22(2)24(4)27(26)30-28/h13,17,22-24,27,29H,5,7-12,14-16,18-20H2,1-4,6H3/p-1/b21-13+.

What are the key properties of (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate?

(7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate has a molecular weight of 415.68 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate is sourced from PubChem (CID 143728359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).