(3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal

C29H44O4 — CID 145122745

About (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal

(3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal (PubChem CID 145122745) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal.

Molecular Properties

• Compound Name: (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal
• PubChem CID: 145122745
• Molecular Formula: C29H44O4
• Molecular Weight: 456.67 g/mol
• Exact Mass: 456.32
• IUPAC Name: (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal
• SMILES: C=C(/C=C\C(=C)C(C)/C(C)=C\C(C)CC)C(=C)/C=C(\OCCOC)C(=C)OC.C=C(C)C=O
• InChI: InChI=1S/C25H38O3.C4H6O/c1-11-18(2)16-22(6)23(7)20(4)13-12-19(3)21(5)17-25(24(8)27-10)28-15-14-26-9;1-4(2)3-5/h12-13,16-18,23H,3-5,8,11,14-15H2,1-2,6-7,9-10H3;3H,1H2,2H3/b13-12-,22-16-,25-17+
• InChIKey: KEUKURWERJDPPH-KHOGKGOGSA-N
• XLogP: 7.31
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.67
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal?

The IUPAC name of (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal (CID 145122745) is (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal.

What is the SMILES notation for (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal?

The canonical SMILES for (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal is C=C(/C=C\C(=C)C(C)/C(C)=C\C(C)CC)C(=C)/C=C(\OCCOC)C(=C)OC.C=C(C)C=O.

What is the InChIKey of (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal?

The InChIKey is KEUKURWERJDPPH-KHOGKGOGSA-N. The full InChI is InChI=1S/C25H38O3.C4H6O/c1-11-18(2)16-22(6)23(7)20(4)13-12-19(3)21(5)17-25(24(8)27-10)28-15-14-26-9;1-4(2)3-5/h12-13,16-18,23H,3-5,8,11,14-15H2,1-2,6-7,9-10H3;3H,1H2,2H3/b13-12-,22-16-,25-17+;.

What are the key properties of (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal?

(3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal has a molecular weight of 456.67 g/mol, XLogP of 7.31, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-10,11,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal is sourced from PubChem (CID 145122745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).