(2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene

C30H54O2 — CID 87864001

About (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene

(2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene (PubChem CID 87864001) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene.

Molecular Properties

• Compound Name: (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene
• PubChem CID: 87864001
• Molecular Formula: C30H54O2
• Molecular Weight: 446.76 g/mol
• Exact Mass: 446.41
• IUPAC Name: (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene
• SMILES: CC(C)=CCC/C(C)=C\C(OCC[C@@H](C)CCC=C(C)C)OCC[C@@H](C)CCC=C(C)C
• InChI: InChI=1S/C30H54O2/c1-24(2)13-10-16-27(7)19-21-31-30(23-29(9)18-12-15-26(5)6)32-22-20-28(8)17-11-14-25(3)4/h13-15,23,27-28,30H,10-12,16-22H2,1-9H3/b29-23-/t27-,28-/m0/s1
• InChIKey: NRVCIUYZBWBRCJ-DYHKCACQSA-N
• XLogP: 9.58
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.76
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene?

The IUPAC name of (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene (CID 87864001) is (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene.

What is the SMILES notation for (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene?

The canonical SMILES for (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene is CC(C)=CCC/C(C)=C\C(OCC[C@@H](C)CCC=C(C)C)OCC[C@@H](C)CCC=C(C)C.

What is the InChIKey of (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene?

The InChIKey is NRVCIUYZBWBRCJ-DYHKCACQSA-N. The full InChI is InChI=1S/C30H54O2/c1-24(2)13-10-16-27(7)19-21-31-30(23-29(9)18-12-15-26(5)6)32-22-20-28(8)17-11-14-25(3)4/h13-15,23,27-28,30H,10-12,16-22H2,1-9H3/b29-23-/t27-,28-/m0/s1.

What are the key properties of (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene?

(2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene has a molecular weight of 446.76 g/mol, XLogP of 9.58, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene is sourced from PubChem (CID 87864001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).