1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane

C36H70O2 — CID 19693163

IUPAC1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane
SMILESCC(C)=CCC/C(C)=C/C(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C
InChIInChI=1S/C36H70O2/c1-32(2)25-20-16-12-8-10-14-18-22-29-37-36(31-35(7)28-24-27-34(5)6)38-30-23-19-15-11-9-13-17-21-26-33(3)4/h27,31-33,36H,8-26,28-30H2,1-7H3/b35-31+
InChIKeyPOZQODWYHFYBOC-JSLDZMDGSA-N
MW534.95 g/mol
LogP12.37
Rot. Bonds28

About 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane

1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane (PubChem CID 19693163) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane
PubChem CID19693163
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane
SMILESCC(C)=CCC/C(C)=C/C(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C
InChIInChI=1S/C36H70O2/c1-32(2)25-20-16-12-8-10-14-18-22-29-37-36(31-35(7)28-24-27-34(5)6)38-30-23-19-15-11-9-13-17-21-26-33(3)4/h27,31-33,36H,8-26,28-30H2,1-7H3/b35-31+
InChIKeyPOZQODWYHFYBOC-JSLDZMDGSA-N
XLogP12.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.37
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-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane?
The IUPAC name of 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane (CID 19693163) is 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane.
What is the SMILES notation for 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane?
The canonical SMILES for 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane is CC(C)=CCC/C(C)=C/C(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C.
What is the InChIKey of 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane?
The InChIKey is POZQODWYHFYBOC-JSLDZMDGSA-N. The full InChI is InChI=1S/C36H70O2/c1-32(2)25-20-16-12-8-10-14-18-22-29-37-36(31-35(7)28-24-27-34(5)6)38-30-23-19-15-11-9-13-17-21-26-33(3)4/h27,31-33,36H,8-26,28-30H2,1-7H3/b35-31+.
What are the key properties of 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane?
1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane has a molecular weight of 534.95 g/mol, XLogP of 12.37, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane is sourced from PubChem (CID 19693163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).