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

C14H20O3 — CID 11856523

IUPAC(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20O3/c1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14/h10-11,16H,1,3-8H2,2H3
InChIKeyOOIBFPKQHULHSQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.19
Rot. Bonds2

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

(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate (PubChem CID 11856523) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate
PubChem CID11856523
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20O3/c1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14/h10-11,16H,1,3-8H2,2H3
InChIKeyOOIBFPKQHULHSQ-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.19
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 (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate (CID 11856523) is (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate?
The InChIKey is OOIBFPKQHULHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14/h10-11,16H,1,3-8H2,2H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate?
(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 11856523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).