(3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal

C26H37FO3 — CID 145122181

About (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal

(3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal (PubChem CID 145122181) has the molecular formula C26H37FO3 and a molecular weight of 416.58 g/mol. Its IUPAC name is (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal.

Molecular Properties

• Compound Name: (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal
• PubChem CID: 145122181
• Molecular Formula: C26H37FO3
• Molecular Weight: 416.58 g/mol
• Exact Mass: 416.27
• IUPAC Name: (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal
• SMILES: C=C(/C=C(/COC)C(=C)C(=C)/C(F)=C\C(=C)C(C)/C=C\C(C)CC)OC.C=CC=O
• InChI: InChI=1S/C23H33FO2.C3H4O/c1-10-16(2)11-12-17(3)18(4)13-23(24)21(7)20(6)22(15-25-8)14-19(5)26-9;1-2-3-4/h11-14,16-17H,4-7,10,15H2,1-3,8-9H3;2-3H,1H2/b12-11-,22-14-,23-13+
• InChIKey: IKTFCLJLWWLLCH-VMQXXKNJSA-N
• XLogP: 6.85
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.58
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal?

The IUPAC name of (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal (CID 145122181) is (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal.

What is the SMILES notation for (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal?

The canonical SMILES for (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal is C=C(/C=C(/COC)C(=C)C(=C)/C(F)=C\C(=C)C(C)/C=C\C(C)CC)OC.C=CC=O.

What is the InChIKey of (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal?

The InChIKey is IKTFCLJLWWLLCH-VMQXXKNJSA-N. The full InChI is InChI=1S/C23H33FO2.C3H4O/c1-10-16(2)11-12-17(3)18(4)13-23(24)21(7)20(6)22(15-25-8)14-19(5)26-9;1-2-3-4/h11-14,16-17H,4-7,10,15H2,1-3,8-9H3;2-3H,1H2/b12-11-,22-14-,23-13+;.

What are the key properties of (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal?

(3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal has a molecular weight of 416.58 g/mol, XLogP of 6.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal is sourced from PubChem (CID 145122181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).