1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene

C35H62O — CID 59229280

IUPAC1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene
SMILESCCCCCCCCOC1C(CCC(C)CC/C=C(\C)CC/C=C(\C)CCCCC)=CC=C(C)C1C
InChIInChI=1S/C35H62O/c1-8-10-12-13-14-16-28-36-35-33(7)32(6)25-27-34(35)26-24-31(5)23-18-22-30(4)21-17-20-29(3)19-15-11-9-2/h20,22,25,27,31,33,35H,8-19,21,23-24,26,28H2,1-7H3/b29-20+,30-22+
InChIKeyWGQMOBOECYQJOC-KMEIOBGGSA-N
MW498.88 g/mol
LogP11.70
Rot. Bonds21

About 1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene

1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene (PubChem CID 59229280) has the molecular formula C35H62O and a molecular weight of 498.88 g/mol. Its IUPAC name is 1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene
PubChem CID59229280
Molecular FormulaC35H62O
Molecular Weight498.88 g/mol
Exact Mass498.48
IUPAC Name1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene
SMILESCCCCCCCCOC1C(CCC(C)CC/C=C(\C)CC/C=C(\C)CCCCC)=CC=C(C)C1C
InChIInChI=1S/C35H62O/c1-8-10-12-13-14-16-28-36-35-33(7)32(6)25-27-34(35)26-24-31(5)23-18-22-30(4)21-17-20-29(3)19-15-11-9-2/h20,22,25,27,31,33,35H,8-19,21,23-24,26,28H2,1-7H3/b29-20+,30-22+
InChIKeyWGQMOBOECYQJOC-KMEIOBGGSA-N
XLogP11.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.88
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene?
The IUPAC name of 1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene (CID 59229280) is 1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene?
The canonical SMILES for 1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene is CCCCCCCCOC1C(CCC(C)CC/C=C(\C)CC/C=C(\C)CCCCC)=CC=C(C)C1C.
What is the InChIKey of 1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene?
The InChIKey is WGQMOBOECYQJOC-KMEIOBGGSA-N. The full InChI is InChI=1S/C35H62O/c1-8-10-12-13-14-16-28-36-35-33(7)32(6)25-27-34(35)26-24-31(5)23-18-22-30(4)21-17-20-29(3)19-15-11-9-2/h20,22,25,27,31,33,35H,8-19,21,23-24,26,28H2,1-7H3/b29-20+,30-22+.
What are the key properties of 1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene?
1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene has a molecular weight of 498.88 g/mol, XLogP of 11.70, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-5-octoxy-4-[(6E,10E)-3,7,11-trimethylhexadeca-6,10-dienyl]cyclohexa-1,3-diene is sourced from PubChem (CID 59229280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).