1-methyladamantan-2-one

C11H16O — CID 12600028

IUPAC1-methyladamantan-2-one
SMILESCC12CC3CC(CC(C3)C1=O)C2
InChIInChI=1S/C11H16O/c1-11-5-7-2-8(6-11)4-9(3-7)10(11)12/h7-9H,2-6H2,1H3
InChIKeyAYFSZCKUEHBPKM-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.40
Rot. Bonds

About 1-methyladamantan-2-one

1-methyladamantan-2-one (PubChem CID 12600028) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-methyladamantan-2-one.

Molecular Properties

Compound Name1-methyladamantan-2-one
PubChem CID12600028
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-methyladamantan-2-one
SMILESCC12CC3CC(CC(C3)C1=O)C2
InChIInChI=1S/C11H16O/c1-11-5-7-2-8(6-11)4-9(3-7)10(11)12/h7-9H,2-6H2,1H3
InChIKeyAYFSZCKUEHBPKM-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyladamantan-2-one?
The IUPAC name of 1-methyladamantan-2-one (CID 12600028) is 1-methyladamantan-2-one.
What is the SMILES notation for 1-methyladamantan-2-one?
The canonical SMILES for 1-methyladamantan-2-one is CC12CC3CC(CC(C3)C1=O)C2.
What is the InChIKey of 1-methyladamantan-2-one?
The InChIKey is AYFSZCKUEHBPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-11-5-7-2-8(6-11)4-9(3-7)10(11)12/h7-9H,2-6H2,1H3.
What are the key properties of 1-methyladamantan-2-one?
1-methyladamantan-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyladamantan-2-one is sourced from PubChem (CID 12600028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).