2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene

C44H78O2 — CID 54052049

IUPAC2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
SMILESCCCCCCCCCCCCOC(C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OCCCCCCCCCCCC
InChIInChI=1S/C44H78O2/c1-8-10-12-14-16-18-20-22-24-26-36-45-43(46-37-27-25-23-21-19-17-15-13-11-9-2)38-40(4)31-28-30-39(3)33-34-42-41(5)32-29-35-44(42,6)7/h28,30-31,33-34,38,43H,8-27,29,32,35-37H2,1-7H3
InChIKeyLTONXJREWOUDIV-UHFFFAOYSA-N
MW639.11 g/mol
LogP14.72
Rot. Bonds29

About 2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene

2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene (PubChem CID 54052049) has the molecular formula C44H78O2 and a molecular weight of 639.11 g/mol. Its IUPAC name is 2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
PubChem CID54052049
Molecular FormulaC44H78O2
Molecular Weight639.11 g/mol
Exact Mass638.60
IUPAC Name2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
SMILESCCCCCCCCCCCCOC(C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OCCCCCCCCCCCC
InChIInChI=1S/C44H78O2/c1-8-10-12-14-16-18-20-22-24-26-36-45-43(46-37-27-25-23-21-19-17-15-13-11-9-2)38-40(4)31-28-30-39(3)33-34-42-41(5)32-29-35-44(42,6)7/h28,30-31,33-34,38,43H,8-27,29,32,35-37H2,1-7H3
InChIKeyLTONXJREWOUDIV-UHFFFAOYSA-N
XLogP14.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.11
LogP ≤ 514.72
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene (CID 54052049) is 2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene is CCCCCCCCCCCCOC(C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OCCCCCCCCCCCC.
What is the InChIKey of 2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
The InChIKey is LTONXJREWOUDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O2/c1-8-10-12-14-16-18-20-22-24-26-36-45-43(46-37-27-25-23-21-19-17-15-13-11-9-2)38-40(4)31-28-30-39(3)33-34-42-41(5)32-29-35-44(42,6)7/h28,30-31,33-34,38,43H,8-27,29,32,35-37H2,1-7H3.
What are the key properties of 2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene has a molecular weight of 639.11 g/mol, XLogP of 14.72, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 54052049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).