2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate

C41H67NO4 — CID 170059840

About 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate

2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate (PubChem CID 170059840) has the molecular formula C41H67NO4 and a molecular weight of 637.99 g/mol. Its IUPAC name is 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 170059840
• Molecular Formula: C41H67NO4
• Molecular Weight: 637.99 g/mol
• Exact Mass: 637.51
• IUPAC Name: 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
• SMILES: CC(C)=CCC/C(C)=C/CCC1=CCC(C(=O)OCCN(C)CCOC(=O)C2CCC(CC/C=C(\C)CCC=C(C)C)CC2)CC1
• InChI: InChI=1S/C41H67NO4/c1-32(2)12-8-14-34(5)16-10-18-36-20-24-38(25-21-36)40(43)45-30-28-42(7)29-31-46-41(44)39-26-22-37(23-27-39)19-11-17-35(6)15-9-13-33(3)4/h12-13,16-17,20,37-39H,8-11,14-15,18-19,21-31H2,1-7H3/b34-16+,35-17+
• InChIKey: KHAVDPCHWCTTOO-HZTAJJRZSA-N
• XLogP: 10.48
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.99
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate (CID 170059840) is 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate is CC(C)=CCC/C(C)=C/CCC1=CCC(C(=O)OCCN(C)CCOC(=O)C2CCC(CC/C=C(\C)CCC=C(C)C)CC2)CC1.

What is the InChIKey of 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?

The InChIKey is KHAVDPCHWCTTOO-HZTAJJRZSA-N. The full InChI is InChI=1S/C41H67NO4/c1-32(2)12-8-14-34(5)16-10-18-36-20-24-38(25-21-36)40(43)45-30-28-42(7)29-31-46-41(44)39-26-22-37(23-27-39)19-11-17-35(6)15-9-13-33(3)4/h12-13,16-17,20,37-39H,8-11,14-15,18-19,21-31H2,1-7H3/b34-16+,35-17+.

What are the key properties of 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?

2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 637.99 g/mol, XLogP of 10.48, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 170059840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).