2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane

C27H43FO3 — CID 169186238

About 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane

2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane (PubChem CID 169186238) has the molecular formula C27H43FO3 and a molecular weight of 434.64 g/mol. Its IUPAC name is 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane.

Molecular Properties

• Compound Name: 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane
• PubChem CID: 169186238
• Molecular Formula: C27H43FO3
• Molecular Weight: 434.64 g/mol
• Exact Mass: 434.32
• IUPAC Name: 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane
• SMILES: C=C(C)CCCC(=C)C.C=C(CCOF)CC1C=C(C)C2CC(=O)C(C)=CC2O1.CC
• InChI: InChI=1S/C16H21FO3.C9H16.C2H6/c1-10(4-5-19-17)6-13-7-11(2)14-9-15(18)12(3)8-16(14)20-13;1-8(2)6-5-7-9(3)4;1-2/h7-8,13-14,16H,1,4-6,9H2,2-3H3;1,3,5-7H2,2,4H3;1-2H3
• InChIKey: OMKMPGIYZWKUMC-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.64
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane?

The IUPAC name of 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane (CID 169186238) is 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane.

What is the SMILES notation for 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane?

The canonical SMILES for 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane is C=C(C)CCCC(=C)C.C=C(CCOF)CC1C=C(C)C2CC(=O)C(C)=CC2O1.CC.

What is the InChIKey of 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane?

The InChIKey is OMKMPGIYZWKUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3.C9H16.C2H6/c1-10(4-5-19-17)6-13-7-11(2)14-9-15(18)12(3)8-16(14)20-13;1-8(2)6-5-7-9(3)4;1-2/h7-8,13-14,16H,1,4-6,9H2,2-3H3;1,3,5-7H2,2,4H3;1-2H3.

What are the key properties of 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane?

2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane has a molecular weight of 434.64 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethylhepta-1,6-diene;3-[(4,7-dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite;ethane is sourced from PubChem (CID 169186238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).