1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione

C51H81NO2 — CID 168995273

IUPAC1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione
SMILESC=C(CCCCC(=C)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1)CN(C)CC(=O)CCCCC(=O)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C51H81NO2/c1-40(2)18-14-21-42(5)23-16-26-46-30-34-48(35-31-46)45(8)25-11-10-20-44(7)38-52(9)39-50(53)28-12-13-29-51(54)49-36-32-47(33-37-49)27-17-24-43(6)22-15-19-41(3)4/h18-19,23-24,30,32,48-49H,7-8,10-17,20-22,25-29,31,33-39H2,1-6,9H3/b42-23+,43-24+
InChIKeyOXIFWEUCGWMWRS-OHTZCZJBSA-N
MW740.21 g/mol
LogP14.69
Rot. Bonds28

About 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione

1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione (PubChem CID 168995273) has the molecular formula C51H81NO2 and a molecular weight of 740.21 g/mol. Its IUPAC name is 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione.

Molecular Properties

Compound Name1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione
PubChem CID168995273
Molecular FormulaC51H81NO2
Molecular Weight740.21 g/mol
Exact Mass739.63
IUPAC Name1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione
SMILESC=C(CCCCC(=C)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1)CN(C)CC(=O)CCCCC(=O)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C51H81NO2/c1-40(2)18-14-21-42(5)23-16-26-46-30-34-48(35-31-46)45(8)25-11-10-20-44(7)38-52(9)39-50(53)28-12-13-29-51(54)49-36-32-47(33-37-49)27-17-24-43(6)22-15-19-41(3)4/h18-19,23-24,30,32,48-49H,7-8,10-17,20-22,25-29,31,33-39H2,1-6,9H3/b42-23+,43-24+
InChIKeyOXIFWEUCGWMWRS-OHTZCZJBSA-N
XLogP14.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.21
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione?
The IUPAC name of 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione (CID 168995273) is 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione.
What is the SMILES notation for 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione?
The canonical SMILES for 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione is C=C(CCCCC(=C)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1)CN(C)CC(=O)CCCCC(=O)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1.
What is the InChIKey of 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione?
The InChIKey is OXIFWEUCGWMWRS-OHTZCZJBSA-N. The full InChI is InChI=1S/C51H81NO2/c1-40(2)18-14-21-42(5)23-16-26-46-30-34-48(35-31-46)45(8)25-11-10-20-44(7)38-52(9)39-50(53)28-12-13-29-51(54)49-36-32-47(33-37-49)27-17-24-43(6)22-15-19-41(3)4/h18-19,23-24,30,32,48-49H,7-8,10-17,20-22,25-29,31,33-39H2,1-6,9H3/b42-23+,43-24+.
What are the key properties of 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione?
1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione has a molecular weight of 740.21 g/mol, XLogP of 14.69, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione is sourced from PubChem (CID 168995273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).