3-(1-adamantyl)butan-2-one

C14H22O — CID 6422908

IUPAC3-(1-adamantyl)butan-2-one
SMILESCC(=O)C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O/c1-9(10(2)15)14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13H,3-8H2,1-2H3
InChIKeyULOWHGWPZYDKIN-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.43
Rot. Bonds2

About 3-(1-adamantyl)butan-2-one

3-(1-adamantyl)butan-2-one (PubChem CID 6422908) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-(1-adamantyl)butan-2-one.

Molecular Properties

Compound Name3-(1-adamantyl)butan-2-one
PubChem CID6422908
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name3-(1-adamantyl)butan-2-one
SMILESCC(=O)C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O/c1-9(10(2)15)14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13H,3-8H2,1-2H3
InChIKeyULOWHGWPZYDKIN-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)butan-2-one?
The IUPAC name of 3-(1-adamantyl)butan-2-one (CID 6422908) is 3-(1-adamantyl)butan-2-one.
What is the SMILES notation for 3-(1-adamantyl)butan-2-one?
The canonical SMILES for 3-(1-adamantyl)butan-2-one is CC(=O)C(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)butan-2-one?
The InChIKey is ULOWHGWPZYDKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-9(10(2)15)14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13H,3-8H2,1-2H3.
What are the key properties of 3-(1-adamantyl)butan-2-one?
3-(1-adamantyl)butan-2-one has a molecular weight of 206.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)butan-2-one is sourced from PubChem (CID 6422908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).