(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate

C14H20O4 — CID 13007394

IUPAC(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20O4/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14/h10,16-17H,1,3-8H2,2H3
InChIKeyHFLCKUMNXPOLSN-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.30
Rot. Bonds2

About (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate

(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate (PubChem CID 13007394) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
PubChem CID13007394
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20O4/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14/h10,16-17H,1,3-8H2,2H3
InChIKeyHFLCKUMNXPOLSN-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
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 (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate (CID 13007394) is (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate?
The InChIKey is HFLCKUMNXPOLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14/h10,16-17H,1,3-8H2,2H3.
What are the key properties of (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate?
(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 13007394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).