2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene

C27H39FO — CID 143527532

About 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene

2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene (PubChem CID 143527532) has the molecular formula C27H39FO and a molecular weight of 398.61 g/mol. Its IUPAC name is 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene
• PubChem CID: 143527532
• Molecular Formula: C27H39FO
• Molecular Weight: 398.61 g/mol
• Exact Mass: 398.30
• IUPAC Name: 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene
• SMILES: C=C(C(C)CC(/C=C\COC)=C/C)C(C)C1=CC(F)C(C(/C=C\C)=C/CC)C=C1
• InChI: InChI=1S/C27H39FO/c1-8-12-24(13-9-2)26-16-15-25(19-27(26)28)22(6)21(5)20(4)18-23(10-3)14-11-17-29-7/h8,10-16,19-20,22,26-27H,5,9,17-18H2,1-4,6-7H3/b12-8-,14-11-,23-10+,24-13+
• InChIKey: CQANNJXHFKJYFE-GEOMEMIUSA-N
• XLogP: 7.72
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.61
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene?

The IUPAC name of 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene (CID 143527532) is 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene.

What is the SMILES notation for 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene?

The canonical SMILES for 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene is C=C(C(C)CC(/C=C\COC)=C/C)C(C)C1=CC(F)C(C(/C=C\C)=C/CC)C=C1.

What is the InChIKey of 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene?

The InChIKey is CQANNJXHFKJYFE-GEOMEMIUSA-N. The full InChI is InChI=1S/C27H39FO/c1-8-12-24(13-9-2)26-16-15-25(19-27(26)28)22(6)21(5)20(4)18-23(10-3)14-11-17-29-7/h8,10-16,19-20,22,26-27H,5,9,17-18H2,1-4,6-7H3/b12-8-,14-11-,23-10+,24-13+.

What are the key properties of 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene?

2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene has a molecular weight of 398.61 g/mol, XLogP of 7.72, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z,6Z)-6-ethylidene-9-methoxy-4-methyl-3-methylidenenon-7-en-2-yl]-6-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 143527532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).