(5-hydroxy-2-adamantyl) prop-2-enoate

C13H18O3 — CID 22986497

IUPAC(5-hydroxy-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C13H18O3/c1-2-11(14)16-12-9-3-8-4-10(12)7-13(15,5-8)6-9/h2,8-10,12,15H,1,3-7H2
InChIKeyVKTAZZOVQXNQNZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.66
Rot. Bonds2

About (5-hydroxy-2-adamantyl) prop-2-enoate

(5-hydroxy-2-adamantyl) prop-2-enoate (PubChem CID 22986497) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (5-hydroxy-2-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-2-adamantyl) prop-2-enoate
PubChem CID22986497
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(5-hydroxy-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C13H18O3/c1-2-11(14)16-12-9-3-8-4-10(12)7-13(15,5-8)6-9/h2,8-10,12,15H,1,3-7H2
InChIKeyVKTAZZOVQXNQNZ-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5-hydroxy-2-adamantyl) prop-2-enoate?
The IUPAC name of (5-hydroxy-2-adamantyl) prop-2-enoate (CID 22986497) is (5-hydroxy-2-adamantyl) prop-2-enoate.
What is the SMILES notation for (5-hydroxy-2-adamantyl) prop-2-enoate?
The canonical SMILES for (5-hydroxy-2-adamantyl) prop-2-enoate is C=CC(=O)OC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of (5-hydroxy-2-adamantyl) prop-2-enoate?
The InChIKey is VKTAZZOVQXNQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-11(14)16-12-9-3-8-4-10(12)7-13(15,5-8)6-9/h2,8-10,12,15H,1,3-7H2.
What are the key properties of (5-hydroxy-2-adamantyl) prop-2-enoate?
(5-hydroxy-2-adamantyl) prop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-adamantyl) prop-2-enoate is sourced from PubChem (CID 22986497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).