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

C36H70O2 — CID 6437177

IUPAC1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane
SMILESC/C=C(\C)C/C=C(\C)CC(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C
InChIInChI=1S/C36H70O2/c1-8-34(6)27-28-35(7)31-36(37-29-23-19-15-11-9-13-17-21-25-32(2)3)38-30-24-20-16-12-10-14-18-22-26-33(4)5/h8,28,32-33,36H,9-27,29-31H2,1-7H3/b34-8+,35-28+
InChIKeyACMRDVFLNVZDCX-OCYIPTKNSA-N
MW534.95 g/mol
LogP12.37
Rot. Bonds28

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

1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane (PubChem CID 6437177) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is 1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane.

Molecular Properties

Compound Name1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane
PubChem CID6437177
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane
SMILESC/C=C(\C)C/C=C(\C)CC(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C
InChIInChI=1S/C36H70O2/c1-8-34(6)27-28-35(7)31-36(37-29-23-19-15-11-9-13-17-21-25-32(2)3)38-30-24-20-16-12-10-14-18-22-26-33(4)5/h8,28,32-33,36H,9-27,29-31H2,1-7H3/b34-8+,35-28+
InChIKeyACMRDVFLNVZDCX-OCYIPTKNSA-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-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane?
The IUPAC name of 1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane (CID 6437177) is 1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane.
What is the SMILES notation for 1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane?
The canonical SMILES for 1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane is C/C=C(\C)C/C=C(\C)CC(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C.
What is the InChIKey of 1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane?
The InChIKey is ACMRDVFLNVZDCX-OCYIPTKNSA-N. The full InChI is InChI=1S/C36H70O2/c1-8-34(6)27-28-35(7)31-36(37-29-23-19-15-11-9-13-17-21-25-32(2)3)38-30-24-20-16-12-10-14-18-22-26-33(4)5/h8,28,32-33,36H,9-27,29-31H2,1-7H3/b34-8+,35-28+.
What are the key properties of 1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane?
1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-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-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane is sourced from PubChem (CID 6437177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).