methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate

C36H58O4 — CID 166933302

About methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate

methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate (PubChem CID 166933302) has the molecular formula C36H58O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 166933302
• Molecular Formula: C36H58O4
• Molecular Weight: 554.86 g/mol
• Exact Mass: 554.43
• IUPAC Name: methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate
• SMILES: C=C(CC/C=C(\C)CCC=C(C)C)CCC1C=C(CC/C=C(\C)CCC=C(C)C)CC(C(O)OC)C1C(=O)OC
• InChI: InChI=1S/C36H58O4/c1-26(2)14-10-16-28(5)18-12-19-30(7)22-23-32-24-31(21-13-20-29(6)17-11-15-27(3)4)25-33(35(37)39-8)34(32)36(38)40-9/h14-15,18,20,24,32-35,37H,7,10-13,16-17,19,21-23,25H2,1-6,8-9H3/b28-18+,29-20+
• InChIKey: ALQWXOBNEAWWOP-FSPHNYKHSA-N
• XLogP: 9.59
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.86
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate (CID 166933302) is methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate is C=C(CC/C=C(\C)CCC=C(C)C)CCC1C=C(CC/C=C(\C)CCC=C(C)C)CC(C(O)OC)C1C(=O)OC.

What is the InChIKey of methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate?

The InChIKey is ALQWXOBNEAWWOP-FSPHNYKHSA-N. The full InChI is InChI=1S/C36H58O4/c1-26(2)14-10-16-28(5)18-12-19-30(7)22-23-32-24-31(21-13-20-29(6)17-11-15-27(3)4)25-33(35(37)39-8)34(32)36(38)40-9/h14-15,18,20,24,32-35,37H,7,10-13,16-17,19,21-23,25H2,1-6,8-9H3/b28-18+,29-20+.

What are the key properties of methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate?

methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 554.86 g/mol, XLogP of 9.59, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 166933302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).