4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran

C29H32O2 — CID 167166643

About 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran

4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran (PubChem CID 167166643) has the molecular formula C29H32O2 and a molecular weight of 412.57 g/mol. Its IUPAC name is 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran.

Molecular Properties

• Compound Name: 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran
• PubChem CID: 167166643
• Molecular Formula: C29H32O2
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.24
• IUPAC Name: 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran
• SMILES: C=C/C=C\C1=C(C)OC(C)=C(/C=C\C)C1=C1C(/C=C\C)=C(C=C)OC(C=C)=C1/C=C\C
• InChI: InChI=1S/C29H32O2/c1-9-15-19-23-21(8)30-20(7)22(16-10-2)28(23)29-24(17-11-3)26(13-5)31-27(14-6)25(29)18-12-4/h9-19H,1,5-6H2,2-4,7-8H3/b16-10-,17-11-,18-12-,19-15-
• InChIKey: RLYPVCOBJWXGBA-YZMHQJIFSA-N
• XLogP: 8.24
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran?

The IUPAC name of 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran (CID 167166643) is 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran.

What is the SMILES notation for 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran?

The canonical SMILES for 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran is C=C/C=C\C1=C(C)OC(C)=C(/C=C\C)C1=C1C(/C=C\C)=C(C=C)OC(C=C)=C1/C=C\C.

What is the InChIKey of 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran?

The InChIKey is RLYPVCOBJWXGBA-YZMHQJIFSA-N. The full InChI is InChI=1S/C29H32O2/c1-9-15-19-23-21(8)30-20(7)22(16-10-2)28(23)29-24(17-11-3)26(13-5)31-27(14-6)25(29)18-12-4/h9-19H,1,5-6H2,2-4,7-8H3/b16-10-,17-11-,18-12-,19-15-.

What are the key properties of 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran?

4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran has a molecular weight of 412.57 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran is sourced from PubChem (CID 167166643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).