[(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate

C21H32O3 — CID 163020516

About [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate

[(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163020516) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 163020516
• Molecular Formula: C21H32O3
• Molecular Weight: 332.48 g/mol
• Exact Mass: 332.24
• IUPAC Name: [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
• SMILES: C=C/C(C)=C\C=C\[C@@](C)(C[C@H](C=C(C)C)OC(=O)/C(C)=C\C)OC
• InChI: InChI=1S/C21H32O3/c1-9-17(5)12-11-13-21(7,23-8)15-19(14-16(3)4)24-20(22)18(6)10-2/h9-14,19H,1,15H2,2-8H3/b13-11+,17-12-,18-10-/t19-,21-/m0/s1
• InChIKey: HMWSUTVUCYCWMI-VGALWWKASA-N
• XLogP: 5.31
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	332.48
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate (CID 163020516) is [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate is C=C/C(C)=C\C=C\[C@@](C)(C[C@H](C=C(C)C)OC(=O)/C(C)=C\C)OC.

What is the InChIKey of [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is HMWSUTVUCYCWMI-VGALWWKASA-N. The full InChI is InChI=1S/C21H32O3/c1-9-17(5)12-11-13-21(7,23-8)15-19(14-16(3)4)24-20(22)18(6)10-2/h9-14,19H,1,15H2,2-8H3/b13-11+,17-12-,18-10-/t19-,21-/m0/s1.

What are the key properties of [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate?

[(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163020516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).