1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene

C27H48O2 — CID 91530695

IUPAC1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene
SMILESCCCCCCC(OCC=C(C)CCC=C(C)C)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H48O2/c1-8-9-10-11-18-27(28-21-19-25(6)16-12-14-23(2)3)29-22-20-26(7)17-13-15-24(4)5/h14-15,19-20,27H,8-13,16-18,21-22H2,1-7H3
InChIKeyDYWVNHJREMANPE-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.70
Rot. Bonds17

About 1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene

1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene (PubChem CID 91530695) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene.

Molecular Properties

Compound Name1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene
PubChem CID91530695
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene
SMILESCCCCCCC(OCC=C(C)CCC=C(C)C)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H48O2/c1-8-9-10-11-18-27(28-21-19-25(6)16-12-14-23(2)3)29-22-20-26(7)17-13-15-24(4)5/h14-15,19-20,27H,8-13,16-18,21-22H2,1-7H3
InChIKeyDYWVNHJREMANPE-UHFFFAOYSA-N
XLogP8.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene?
The IUPAC name of 1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene (CID 91530695) is 1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene.
What is the SMILES notation for 1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene?
The canonical SMILES for 1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene is CCCCCCC(OCC=C(C)CCC=C(C)C)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene?
The InChIKey is DYWVNHJREMANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-8-9-10-11-18-27(28-21-19-25(6)16-12-14-23(2)3)29-22-20-26(7)17-13-15-24(4)5/h14-15,19-20,27H,8-13,16-18,21-22H2,1-7H3.
What are the key properties of 1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene?
1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene has a molecular weight of 404.68 g/mol, XLogP of 8.70, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,7-dimethylocta-2,6-dienoxy)heptoxy]-3,7-dimethylocta-2,6-diene is sourced from PubChem (CID 91530695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).