(4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate

C14H20O4 — CID 22630669

IUPAC(4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC3CC1C(O)C(C2)C3O
InChIInChI=1S/C14H20O4/c1-6(2)14(17)18-13-8-3-7-4-10(13)12(16)9(5-8)11(7)15/h7-13,15-16H,1,3-5H2,2H3
InChIKeyPJXPUPWOKDUDGY-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.87
Rot. Bonds2

About (4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate

(4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 22630669) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate
PubChem CID22630669
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC3CC1C(O)C(C2)C3O
InChIInChI=1S/C14H20O4/c1-6(2)14(17)18-13-8-3-7-4-10(13)12(16)9(5-8)11(7)15/h7-13,15-16H,1,3-5H2,2H3
InChIKeyPJXPUPWOKDUDGY-UHFFFAOYSA-N
XLogP0.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate (CID 22630669) is (4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2CC3CC1C(O)C(C2)C3O.
What is the InChIKey of (4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate?
The InChIKey is PJXPUPWOKDUDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-6(2)14(17)18-13-8-3-7-4-10(13)12(16)9(5-8)11(7)15/h7-13,15-16H,1,3-5H2,2H3.
What are the key properties of (4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate?
(4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dihydroxy-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 22630669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).