[2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate

C26H40O3 — CID 145191704

About [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate

[2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate (PubChem CID 145191704) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate
• PubChem CID: 145191704
• Molecular Formula: C26H40O3
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.30
• IUPAC Name: [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(C)(C)CCC(C)(C)C)O2
• InChI: InChI=1S/C26H40O3/c1-16(2)23(27)28-21-17(3)18(4)22-20(19(21)5)12-13-26(11,29-22)25(9,10)15-14-24(6,7)8/h1,12-15H2,2-11H3
• InChIKey: CQCVMVNTMIPZPT-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.60
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate?

The IUPAC name of [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate (CID 145191704) is [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate?

The canonical SMILES for [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(C)(C)CCC(C)(C)C)O2.

What is the InChIKey of [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate?

The InChIKey is CQCVMVNTMIPZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-16(2)23(27)28-21-17(3)18(4)22-20(19(21)5)12-13-26(11,29-22)25(9,10)15-14-24(6,7)8/h1,12-15H2,2-11H3.

What are the key properties of [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate?

[2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate has a molecular weight of 400.60 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5,7,8-tetramethyl-2-(2,5,5-trimethylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 145191704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).