(3-ethenyl-1-adamantyl) 2-methylprop-2-enoate

C16H22O2 — CID 14439066

IUPAC(3-ethenyl-1-adamantyl) 2-methylprop-2-enoate
SMILESC=CC12CC3CC(C1)CC(OC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C16H22O2/c1-4-15-6-12-5-13(7-15)9-16(8-12,10-15)18-14(17)11(2)3/h4,12-13H,1-2,5-10H2,3H3
InChIKeyMWFJFRHZWGIXPG-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.63
Rot. Bonds3

About (3-ethenyl-1-adamantyl) 2-methylprop-2-enoate

(3-ethenyl-1-adamantyl) 2-methylprop-2-enoate (PubChem CID 14439066) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3-ethenyl-1-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-ethenyl-1-adamantyl) 2-methylprop-2-enoate
PubChem CID14439066
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3-ethenyl-1-adamantyl) 2-methylprop-2-enoate
SMILESC=CC12CC3CC(C1)CC(OC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C16H22O2/c1-4-15-6-12-5-13(7-15)9-16(8-12,10-15)18-14(17)11(2)3/h4,12-13H,1-2,5-10H2,3H3
InChIKeyMWFJFRHZWGIXPG-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-1-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (3-ethenyl-1-adamantyl) 2-methylprop-2-enoate (CID 14439066) is (3-ethenyl-1-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-ethenyl-1-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-ethenyl-1-adamantyl) 2-methylprop-2-enoate is C=CC12CC3CC(C1)CC(OC(=O)C(=C)C)(C3)C2.
What is the InChIKey of (3-ethenyl-1-adamantyl) 2-methylprop-2-enoate?
The InChIKey is MWFJFRHZWGIXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-15-6-12-5-13(7-15)9-16(8-12,10-15)18-14(17)11(2)3/h4,12-13H,1-2,5-10H2,3H3.
What are the key properties of (3-ethenyl-1-adamantyl) 2-methylprop-2-enoate?
(3-ethenyl-1-adamantyl) 2-methylprop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-1-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 14439066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).