(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal

C27H40O2 — CID 142245881

About (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal

(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal (PubChem CID 142245881) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal.

Molecular Properties

• Compound Name: (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal
• PubChem CID: 142245881
• Molecular Formula: C27H40O2
• Molecular Weight: 396.62 g/mol
• Exact Mass: 396.30
• IUPAC Name: (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal
• SMILES: CCCCCCOc1c(/C(C)=C\C=C\C(C)=C\C=O)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C27H40O2/c1-8-9-10-11-17-29-27-25(21(4)5)18-24(20(2)3)19-26(27)23(7)14-12-13-22(6)15-16-28/h12-16,18-21H,8-11,17H2,1-7H3/b13-12+,22-15+,23-14-
• InChIKey: HPPNYZYTTQMYIE-SFWKXRGPSA-N
• XLogP: 8.00
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.62
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal?

The IUPAC name of (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal (CID 142245881) is (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal.

What is the SMILES notation for (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal?

The canonical SMILES for (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal is CCCCCCOc1c(/C(C)=C\C=C\C(C)=C\C=O)cc(C(C)C)cc1C(C)C.

What is the InChIKey of (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal?

The InChIKey is HPPNYZYTTQMYIE-SFWKXRGPSA-N. The full InChI is InChI=1S/C27H40O2/c1-8-9-10-11-17-29-27-25(21(4)5)18-24(20(2)3)19-26(27)23(7)14-12-13-22(6)15-16-28/h12-16,18-21H,8-11,17H2,1-7H3/b13-12+,22-15+,23-14-.

What are the key properties of (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal?

(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal has a molecular weight of 396.62 g/mol, XLogP of 8.00, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal is sourced from PubChem (CID 142245881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).