4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde

C30H36O4 — CID 22252818

IUPAC4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde
SMILESCOC(C)OCOc1ccc(/C(C)=C/c2ccc(C=O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36O4/c1-20(10-22-4-6-23(18-31)7-5-22)27-8-9-29(34-19-33-21(2)32-3)28(14-27)30-15-24-11-25(16-30)13-26(12-24)17-30/h4-10,14,18,21,24-26H,11-13,15-17,19H2,1-3H3/b20-10+
InChIKeyPVDWFWQNHQVJMS-KEBDBYFISA-N
MW460.61 g/mol
LogP6.87
Rot. Bonds9

About 4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde

4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde (PubChem CID 22252818) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is 4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde
PubChem CID22252818
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde
SMILESCOC(C)OCOc1ccc(/C(C)=C/c2ccc(C=O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36O4/c1-20(10-22-4-6-23(18-31)7-5-22)27-8-9-29(34-19-33-21(2)32-3)28(14-27)30-15-24-11-25(16-30)13-26(12-24)17-30/h4-10,14,18,21,24-26H,11-13,15-17,19H2,1-3H3/b20-10+
InChIKeyPVDWFWQNHQVJMS-KEBDBYFISA-N
XLogP6.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde?
The IUPAC name of 4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde (CID 22252818) is 4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde?
The canonical SMILES for 4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde is COC(C)OCOc1ccc(/C(C)=C/c2ccc(C=O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde?
The InChIKey is PVDWFWQNHQVJMS-KEBDBYFISA-N. The full InChI is InChI=1S/C30H36O4/c1-20(10-22-4-6-23(18-31)7-5-22)27-8-9-29(34-19-33-21(2)32-3)28(14-27)30-15-24-11-25(16-30)13-26(12-24)17-30/h4-10,14,18,21,24-26H,11-13,15-17,19H2,1-3H3/b20-10+.
What are the key properties of 4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde?
4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde has a molecular weight of 460.61 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde is sourced from PubChem (CID 22252818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).