1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one

C14H20O2 — CID 66735047

IUPAC1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20O2/c1-9(2)12(15)13-4-10-3-11(5-13)7-14(16,6-10)8-13/h10-11,16H,1,3-8H2,2H3
InChIKeyDUTXCLUCMCTAJO-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.46
Rot. Bonds2

About 1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one

1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one (PubChem CID 66735047) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one
PubChem CID66735047
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20O2/c1-9(2)12(15)13-4-10-3-11(5-13)7-14(16,6-10)8-13/h10-11,16H,1,3-8H2,2H3
InChIKeyDUTXCLUCMCTAJO-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one (CID 66735047) is 1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one?
The InChIKey is DUTXCLUCMCTAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)12(15)13-4-10-3-11(5-13)7-14(16,6-10)8-13/h10-11,16H,1,3-8H2,2H3.
What are the key properties of 1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one?
1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1-adamantyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 66735047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).