1-(1-adamantyl)butan-1-one

C14H22O — CID 526929

IUPAC1-(1-adamantyl)butan-1-one
SMILESCCCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O/c1-2-3-13(15)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3
InChIKeyVOYMPFHXYJTPFH-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.57
Rot. Bonds3

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

1-(1-adamantyl)butan-1-one (PubChem CID 526929) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(1-adamantyl)butan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)butan-1-one
PubChem CID526929
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-(1-adamantyl)butan-1-one
SMILESCCCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O/c1-2-3-13(15)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3
InChIKeyVOYMPFHXYJTPFH-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)butan-1-one?
The IUPAC name of 1-(1-adamantyl)butan-1-one (CID 526929) is 1-(1-adamantyl)butan-1-one.
What is the SMILES notation for 1-(1-adamantyl)butan-1-one?
The canonical SMILES for 1-(1-adamantyl)butan-1-one is CCCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)butan-1-one?
The InChIKey is VOYMPFHXYJTPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-2-3-13(15)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3.
What are the key properties of 1-(1-adamantyl)butan-1-one?
1-(1-adamantyl)butan-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)butan-1-one is sourced from PubChem (CID 526929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).