(2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal

C20H28O3 — CID 145218767

About (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal

(2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal (PubChem CID 145218767) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal.

Molecular Properties

• Compound Name: (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal
• PubChem CID: 145218767
• Molecular Formula: C20H28O3
• Molecular Weight: 316.44 g/mol
• Exact Mass: 316.20
• IUPAC Name: (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal
• SMILES: C=C/C(C=O)=C(\C=C\OC)OC(C)/C=C\C(C)=C(\C=C/C)CC
• InChI: InChI=1S/C20H28O3/c1-7-10-18(8-2)16(4)11-12-17(5)23-20(13-14-22-6)19(9-3)15-21/h7,9-15,17H,3,8H2,1-2,4-6H3/b10-7-,12-11-,14-13+,18-16+,20-19-
• InChIKey: AJIPMMADXXMGTO-WAFYVGNHSA-N
• XLogP: 5.05
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.44
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal?

The IUPAC name of (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal (CID 145218767) is (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal.

What is the SMILES notation for (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal?

The canonical SMILES for (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal is C=C/C(C=O)=C(\C=C\OC)OC(C)/C=C\C(C)=C(\C=C/C)CC.

What is the InChIKey of (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal?

The InChIKey is AJIPMMADXXMGTO-WAFYVGNHSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-10-18(8-2)16(4)11-12-17(5)23-20(13-14-22-6)19(9-3)15-21/h7,9-15,17H,3,8H2,1-2,4-6H3/b10-7-,12-11-,14-13+,18-16+,20-19-.

What are the key properties of (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal?

(2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal has a molecular weight of 316.44 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal is sourced from PubChem (CID 145218767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).