2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one

C27H48O3 — CID 169186241

About 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one

2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one (PubChem CID 169186241) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one.

Molecular Properties

• Compound Name: 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one
• PubChem CID: 169186241
• Molecular Formula: C27H48O3
• Molecular Weight: 420.68 g/mol
• Exact Mass: 420.36
• IUPAC Name: 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one
• SMILES: CC.CC1=CC2OC(CCCCO)C=C(C)C2CC1=O.CCC(C)CCC=C(C)C
• InChI: InChI=1S/C15H22O3.C10H20.C2H6/c1-10-7-12(5-3-4-6-16)18-15-8-11(2)14(17)9-13(10)15;1-5-10(4)8-6-7-9(2)3;1-2/h7-8,12-13,15-16H,3-6,9H2,1-2H3;7,10H,5-6,8H2,1-4H3;1-2H3
• InChIKey: UVGRTDVZTVXHNX-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.68
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one?

The IUPAC name of 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one (CID 169186241) is 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one.

What is the SMILES notation for 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one?

The canonical SMILES for 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one is CC.CC1=CC2OC(CCCCO)C=C(C)C2CC1=O.CCC(C)CCC=C(C)C.

What is the InChIKey of 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one?

The InChIKey is UVGRTDVZTVXHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.C10H20.C2H6/c1-10-7-12(5-3-4-6-16)18-15-8-11(2)14(17)9-13(10)15;1-5-10(4)8-6-7-9(2)3;1-2/h7-8,12-13,15-16H,3-6,9H2,1-2H3;7,10H,5-6,8H2,1-4H3;1-2H3.

What are the key properties of 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one?

2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one has a molecular weight of 420.68 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyloct-2-ene;ethane;2-(4-hydroxybutyl)-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one is sourced from PubChem (CID 169186241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).