1-adamantyl 2-methylprop-2-enoate

C14H20O2 — CID 10955092

IUPAC1-adamantyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O2/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1,3-8H2,2H3
InChIKeyMZVABYGYVXBZDP-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.07
Rot. Bonds2

About 1-adamantyl 2-methylprop-2-enoate

1-adamantyl 2-methylprop-2-enoate (PubChem CID 10955092) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-adamantyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-adamantyl 2-methylprop-2-enoate
PubChem CID10955092
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-adamantyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O2/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1,3-8H2,2H3
InChIKeyMZVABYGYVXBZDP-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.07
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-adamantyl 2-methylprop-2-enoate?
The IUPAC name of 1-adamantyl 2-methylprop-2-enoate (CID 10955092) is 1-adamantyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-adamantyl 2-methylprop-2-enoate?
The canonical SMILES for 1-adamantyl 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 2-methylprop-2-enoate?
The InChIKey is MZVABYGYVXBZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1,3-8H2,2H3.
What are the key properties of 1-adamantyl 2-methylprop-2-enoate?
1-adamantyl 2-methylprop-2-enoate has a molecular weight of 220.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-methylprop-2-enoate is sourced from PubChem (CID 10955092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).