1-(2-adamantyl)ethanone

C12H18O — CID 11298285

IUPAC1-(2-adamantyl)ethanone
SMILESCC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H18O/c1-7(13)12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,2-6H2,1H3
InChIKeySAQHGEILSGZDQP-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.65
Rot. Bonds1

About 1-(2-adamantyl)ethanone

1-(2-adamantyl)ethanone (PubChem CID 11298285) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-(2-adamantyl)ethanone.

Molecular Properties

Compound Name1-(2-adamantyl)ethanone
PubChem CID11298285
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-(2-adamantyl)ethanone
SMILESCC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H18O/c1-7(13)12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,2-6H2,1H3
InChIKeySAQHGEILSGZDQP-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)ethanone?
The IUPAC name of 1-(2-adamantyl)ethanone (CID 11298285) is 1-(2-adamantyl)ethanone.
What is the SMILES notation for 1-(2-adamantyl)ethanone?
The canonical SMILES for 1-(2-adamantyl)ethanone is CC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)ethanone?
The InChIKey is SAQHGEILSGZDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-7(13)12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,2-6H2,1H3.
What are the key properties of 1-(2-adamantyl)ethanone?
1-(2-adamantyl)ethanone has a molecular weight of 178.27 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)ethanone is sourced from PubChem (CID 11298285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).