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

C14H20O — CID 67607526

IUPAC1-(1-adamantyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O/c1-9(2)13(15)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1,3-8H2,2H3
InChIKeyCASBCOKRPZHJNM-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.35
Rot. Bonds2

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

1-(1-adamantyl)-2-methylprop-2-en-1-one (PubChem CID 67607526) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-2-methylprop-2-en-1-one
PubChem CID67607526
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name1-(1-adamantyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O/c1-9(2)13(15)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1,3-8H2,2H3
InChIKeyCASBCOKRPZHJNM-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-adamantyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(1-adamantyl)-2-methylprop-2-en-1-one (CID 67607526) is 1-(1-adamantyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(1-adamantyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(1-adamantyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-methylprop-2-en-1-one?
The InChIKey is CASBCOKRPZHJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-9(2)13(15)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1,3-8H2,2H3.
What are the key properties of 1-(1-adamantyl)-2-methylprop-2-en-1-one?
1-(1-adamantyl)-2-methylprop-2-en-1-one has a molecular weight of 204.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 67607526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).