(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid

C25H34O4 — CID 161410102

About (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid

(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid (PubChem CID 161410102) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
• PubChem CID: 161410102
• Molecular Formula: C25H34O4
• Molecular Weight: 398.54 g/mol
• Exact Mass: 398.25
• IUPAC Name: (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
• SMILES: COc1cc(/C=C/C(=O)O)ccc1OCC=C(C)CCC=C(C)CCC=C(C)C
• InChI: InChI=1S/C25H34O4/c1-19(2)8-6-9-20(3)10-7-11-21(4)16-17-29-23-14-12-22(13-15-25(26)27)18-24(23)28-5/h8,10,12-16,18H,6-7,9,11,17H2,1-5H3,(H,26,27)/b15-13+,20-10?,21-16?
• InChIKey: VVIUHQGIDBFRLY-ZNNIDLBHSA-N
• XLogP: 6.59
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid (CID 161410102) is (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCC=C(C)CCC=C(C)CCC=C(C)C.

What is the InChIKey of (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid?

The InChIKey is VVIUHQGIDBFRLY-ZNNIDLBHSA-N. The full InChI is InChI=1S/C25H34O4/c1-19(2)8-6-9-20(3)10-7-11-21(4)16-17-29-23-14-12-22(13-15-25(26)27)18-24(23)28-5/h8,10,12-16,18H,6-7,9,11,17H2,1-5H3,(H,26,27)/b15-13+,20-10?,21-16?.

What are the key properties of (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid?

(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid has a molecular weight of 398.54 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 161410102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).