4-(1-adamantyl)nonan-5-one

C19H32O — CID 585196

IUPAC4-(1-adamantyl)nonan-5-one
SMILESCCCCC(=O)C(CCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32O/c1-3-5-7-18(20)17(6-4-2)19-11-14-8-15(12-19)10-16(9-14)13-19/h14-17H,3-13H2,1-2H3
InChIKeyQOXSCGSZICRGQZ-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.38
Rot. Bonds7

About 4-(1-adamantyl)nonan-5-one

4-(1-adamantyl)nonan-5-one (PubChem CID 585196) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 4-(1-adamantyl)nonan-5-one.

Molecular Properties

Compound Name4-(1-adamantyl)nonan-5-one
PubChem CID585196
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name4-(1-adamantyl)nonan-5-one
SMILESCCCCC(=O)C(CCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32O/c1-3-5-7-18(20)17(6-4-2)19-11-14-8-15(12-19)10-16(9-14)13-19/h14-17H,3-13H2,1-2H3
InChIKeyQOXSCGSZICRGQZ-UHFFFAOYSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)nonan-5-one?
The IUPAC name of 4-(1-adamantyl)nonan-5-one (CID 585196) is 4-(1-adamantyl)nonan-5-one.
What is the SMILES notation for 4-(1-adamantyl)nonan-5-one?
The canonical SMILES for 4-(1-adamantyl)nonan-5-one is CCCCC(=O)C(CCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)nonan-5-one?
The InChIKey is QOXSCGSZICRGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-3-5-7-18(20)17(6-4-2)19-11-14-8-15(12-19)10-16(9-14)13-19/h14-17H,3-13H2,1-2H3.
What are the key properties of 4-(1-adamantyl)nonan-5-one?
4-(1-adamantyl)nonan-5-one has a molecular weight of 276.46 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)nonan-5-one is sourced from PubChem (CID 585196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).