1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane

C32H47FO — CID 135295130

About 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane

1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane (PubChem CID 135295130) has the molecular formula C32H47FO and a molecular weight of 466.73 g/mol. Its IUPAC name is 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane.

Molecular Properties

• Compound Name: 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane
• PubChem CID: 135295130
• Molecular Formula: C32H47FO
• Molecular Weight: 466.73 g/mol
• Exact Mass: 466.36
• IUPAC Name: 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane
• SMILES: C=C(C)/C(C(=C)/C=C(/C)CC(=C\CCC1(F)CCCCC1)/C(C)=C/C=C(C)\C=C\C)=C(/C)OC
• InChI: InChI=1S/C32H47FO/c1-10-15-25(4)17-18-27(6)30(16-14-21-32(33)19-12-11-13-20-32)23-26(5)22-28(7)31(24(2)3)29(8)34-9/h10,15-18,22H,2,7,11-14,19-21,23H2,1,3-6,8-9H3/b15-10+,25-17-,26-22-,27-18+,30-16+,31-29+
• InChIKey: SILCLGXVUZOCKC-CKEAQAIASA-N
• XLogP: 10.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.73
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane?

The IUPAC name of 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane (CID 135295130) is 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane.

What is the SMILES notation for 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane?

The canonical SMILES for 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane is C=C(C)/C(C(=C)/C=C(/C)CC(=C\CCC1(F)CCCCC1)/C(C)=C/C=C(C)\C=C\C)=C(/C)OC.

What is the InChIKey of 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane?

The InChIKey is SILCLGXVUZOCKC-CKEAQAIASA-N. The full InChI is InChI=1S/C32H47FO/c1-10-15-25(4)17-18-27(6)30(16-14-21-32(33)19-12-11-13-20-32)23-26(5)22-28(7)31(24(2)3)29(8)34-9/h10,15-18,22H,2,7,11-14,19-21,23H2,1,3-6,8-9H3/b15-10+,25-17-,26-22-,27-18+,30-16+,31-29+.

What are the key properties of 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane?

1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane has a molecular weight of 466.73 g/mol, XLogP of 10.22, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane is sourced from PubChem (CID 135295130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).