(3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene

C25H46O3 — CID 59958292

About (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene

(3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene (PubChem CID 59958292) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene.

Molecular Properties

• Compound Name: (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene
• PubChem CID: 59958292
• Molecular Formula: C25H46O3
• Molecular Weight: 394.64 g/mol
• Exact Mass: 394.34
• IUPAC Name: (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene
• SMILES: C=C/C=C\[C@H](C)C(OC)[C@@H](C)C(OC)[C@@H](C)C/C(C)=C\[C@H](C)C(OC)C(C)C
• InChI: InChI=1S/C25H46O3/c1-12-13-14-19(5)24(27-10)22(8)25(28-11)21(7)16-18(4)15-20(6)23(26-9)17(2)3/h12-15,17,19-25H,1,16H2,2-11H3/b14-13-,18-15-/t19-,20-,21-,22+,23?,24?,25?/m0/s1
• InChIKey: WENPHIGINHAPJZ-BCHXVDHDSA-N
• XLogP: 6.31
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene?

The IUPAC name of (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene (CID 59958292) is (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene.

What is the SMILES notation for (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene?

The canonical SMILES for (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene is C=C/C=C\[C@H](C)C(OC)[C@@H](C)C(OC)[C@@H](C)C/C(C)=C\[C@H](C)C(OC)C(C)C.

What is the InChIKey of (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene?

The InChIKey is WENPHIGINHAPJZ-BCHXVDHDSA-N. The full InChI is InChI=1S/C25H46O3/c1-12-13-14-19(5)24(27-10)22(8)25(28-11)21(7)16-18(4)15-20(6)23(26-9)17(2)3/h12-15,17,19-25H,1,16H2,2-11H3/b14-13-,18-15-/t19-,20-,21-,22+,23?,24?,25?/m0/s1.

What are the key properties of (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene?

(3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene has a molecular weight of 394.64 g/mol, XLogP of 6.31, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene is sourced from PubChem (CID 59958292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).