4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene

C31H50O2 — CID 70595061

IUPAC4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene
SMILESCOC1=C(CC=C(C)CCC=C(C)C)C(C)(CC=C(C)CCC=C(C)C)C(OC)C(C)=C1C
InChIInChI=1S/C31H50O2/c1-22(2)14-12-16-24(5)18-19-28-29(32-10)26(7)27(8)30(33-11)31(28,9)21-20-25(6)17-13-15-23(3)4/h14-15,18,20,30H,12-13,16-17,19,21H2,1-11H3
InChIKeyFOPTUAIPXXEMAV-UHFFFAOYSA-N
MW454.74 g/mol
LogP9.42
Rot. Bonds12

About 4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene

4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene (PubChem CID 70595061) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is 4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene
PubChem CID70595061
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Name4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene
SMILESCOC1=C(CC=C(C)CCC=C(C)C)C(C)(CC=C(C)CCC=C(C)C)C(OC)C(C)=C1C
InChIInChI=1S/C31H50O2/c1-22(2)14-12-16-24(5)18-19-28-29(32-10)26(7)27(8)30(33-11)31(28,9)21-20-25(6)17-13-15-23(3)4/h14-15,18,20,30H,12-13,16-17,19,21H2,1-11H3
InChIKeyFOPTUAIPXXEMAV-UHFFFAOYSA-N
XLogP9.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene?
The IUPAC name of 4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene (CID 70595061) is 4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene is COC1=C(CC=C(C)CCC=C(C)C)C(C)(CC=C(C)CCC=C(C)C)C(OC)C(C)=C1C.
What is the InChIKey of 4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene?
The InChIKey is FOPTUAIPXXEMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O2/c1-22(2)14-12-16-24(5)18-19-28-29(32-10)26(7)27(8)30(33-11)31(28,9)21-20-25(6)17-13-15-23(3)4/h14-15,18,20,30H,12-13,16-17,19,21H2,1-11H3.
What are the key properties of 4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene?
4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene has a molecular weight of 454.74 g/mol, XLogP of 9.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(3,7-dimethylocta-2,6-dienyl)-3,6-dimethoxy-1,2,5-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70595061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).