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

C30H36O5 — CID 67663589

IUPAC3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate
SMILESCOCCOCOc1ccc(CC=COC(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36O5/c1-32-12-13-33-21-35-28-10-9-22(6-5-11-34-29(31)26-7-3-2-4-8-26)17-27(28)30-18-23-14-24(19-30)16-25(15-23)20-30/h2-5,7-11,17,23-25H,6,12-16,18-21H2,1H3
InChIKeyMDZVRNMXJIAQFS-UHFFFAOYSA-N
MW476.61 g/mol
LogP6.07
Rot. Bonds11

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

3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate (PubChem CID 67663589) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate.

Molecular Properties

Compound Name3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate
PubChem CID67663589
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate
SMILESCOCCOCOc1ccc(CC=COC(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36O5/c1-32-12-13-33-21-35-28-10-9-22(6-5-11-34-29(31)26-7-3-2-4-8-26)17-27(28)30-18-23-14-24(19-30)16-25(15-23)20-30/h2-5,7-11,17,23-25H,6,12-16,18-21H2,1H3
InChIKeyMDZVRNMXJIAQFS-UHFFFAOYSA-N
XLogP6.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate?
The IUPAC name of 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate (CID 67663589) is 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate.
What is the SMILES notation for 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate?
The canonical SMILES for 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate is COCCOCOc1ccc(CC=COC(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate?
The InChIKey is MDZVRNMXJIAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O5/c1-32-12-13-33-21-35-28-10-9-22(6-5-11-34-29(31)26-7-3-2-4-8-26)17-27(28)30-18-23-14-24(19-30)16-25(15-23)20-30/h2-5,7-11,17,23-25H,6,12-16,18-21H2,1H3.
What are the key properties of 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate?
3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate has a molecular weight of 476.61 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate is sourced from PubChem (CID 67663589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).