1-adamantyl prop-2-enoate

C13H18O2 — CID 11390128

IUPAC1-adamantyl prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O2/c1-2-12(14)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h2,9-11H,1,3-8H2
InChIKeyPHPRWKJDGHSJMI-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.68
Rot. Bonds2

About 1-adamantyl prop-2-enoate

1-adamantyl prop-2-enoate (PubChem CID 11390128) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-adamantyl prop-2-enoate.

Molecular Properties

Compound Name1-adamantyl prop-2-enoate
PubChem CID11390128
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-adamantyl prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O2/c1-2-12(14)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h2,9-11H,1,3-8H2
InChIKeyPHPRWKJDGHSJMI-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.68
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 prop-2-enoate?
The IUPAC name of 1-adamantyl prop-2-enoate (CID 11390128) is 1-adamantyl prop-2-enoate.
What is the SMILES notation for 1-adamantyl prop-2-enoate?
The canonical SMILES for 1-adamantyl prop-2-enoate is C=CC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl prop-2-enoate?
The InChIKey is PHPRWKJDGHSJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-12(14)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h2,9-11H,1,3-8H2.
What are the key properties of 1-adamantyl prop-2-enoate?
1-adamantyl prop-2-enoate has a molecular weight of 206.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl prop-2-enoate is sourced from PubChem (CID 11390128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).