1-(1-adamantyl)-2-phenylethanone

C18H22O — CID 584911

IUPAC1-(1-adamantyl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22O/c19-17(9-13-4-2-1-3-5-13)18-10-14-6-15(11-18)8-16(7-14)12-18/h1-5,14-16H,6-12H2
InChIKeySKTHMJQGDPAHEX-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.01
Rot. Bonds3

About 1-(1-adamantyl)-2-phenylethanone

1-(1-adamantyl)-2-phenylethanone (PubChem CID 584911) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-phenylethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-phenylethanone
PubChem CID584911
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name1-(1-adamantyl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22O/c19-17(9-13-4-2-1-3-5-13)18-10-14-6-15(11-18)8-16(7-14)12-18/h1-5,14-16H,6-12H2
InChIKeySKTHMJQGDPAHEX-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-phenylethanone?
The IUPAC name of 1-(1-adamantyl)-2-phenylethanone (CID 584911) is 1-(1-adamantyl)-2-phenylethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-phenylethanone?
The canonical SMILES for 1-(1-adamantyl)-2-phenylethanone is O=C(Cc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-phenylethanone?
The InChIKey is SKTHMJQGDPAHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c19-17(9-13-4-2-1-3-5-13)18-10-14-6-15(11-18)8-16(7-14)12-18/h1-5,14-16H,6-12H2.
What are the key properties of 1-(1-adamantyl)-2-phenylethanone?
1-(1-adamantyl)-2-phenylethanone has a molecular weight of 254.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-phenylethanone is sourced from PubChem (CID 584911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).