1,1-bis(1-adamantyl)ethyl prop-2-enoate

C25H36O2 — CID 23450574

IUPAC1,1-bis(1-adamantyl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36O2/c1-3-22(26)27-23(2,24-10-16-4-17(11-24)6-18(5-16)12-24)25-13-19-7-20(14-25)9-21(8-19)15-25/h3,16-21H,1,4-15H2,2H3
InChIKeyVFYOQDXWCJRSTG-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.91
Rot. Bonds4

About 1,1-bis(1-adamantyl)ethyl prop-2-enoate

1,1-bis(1-adamantyl)ethyl prop-2-enoate (PubChem CID 23450574) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1,1-bis(1-adamantyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name1,1-bis(1-adamantyl)ethyl prop-2-enoate
PubChem CID23450574
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name1,1-bis(1-adamantyl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36O2/c1-3-22(26)27-23(2,24-10-16-4-17(11-24)6-18(5-16)12-24)25-13-19-7-20(14-25)9-21(8-19)15-25/h3,16-21H,1,4-15H2,2H3
InChIKeyVFYOQDXWCJRSTG-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(1-adamantyl)ethyl prop-2-enoate?
The IUPAC name of 1,1-bis(1-adamantyl)ethyl prop-2-enoate (CID 23450574) is 1,1-bis(1-adamantyl)ethyl prop-2-enoate.
What is the SMILES notation for 1,1-bis(1-adamantyl)ethyl prop-2-enoate?
The canonical SMILES for 1,1-bis(1-adamantyl)ethyl prop-2-enoate is C=CC(=O)OC(C)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,1-bis(1-adamantyl)ethyl prop-2-enoate?
The InChIKey is VFYOQDXWCJRSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-3-22(26)27-23(2,24-10-16-4-17(11-24)6-18(5-16)12-24)25-13-19-7-20(14-25)9-21(8-19)15-25/h3,16-21H,1,4-15H2,2H3.
What are the key properties of 1,1-bis(1-adamantyl)ethyl prop-2-enoate?
1,1-bis(1-adamantyl)ethyl prop-2-enoate has a molecular weight of 368.56 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1-adamantyl)ethyl prop-2-enoate is sourced from PubChem (CID 23450574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).