1-(1-adamantyl)nonan-2-one

C19H32O — CID 114966533

IUPAC1-(1-adamantyl)nonan-2-one
SMILESCCCCCCCC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32O/c1-2-3-4-5-6-7-18(20)14-19-11-15-8-16(12-19)10-17(9-15)13-19/h15-17H,2-14H2,1H3
InChIKeyAFIRIIBMRUDCJU-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.52
Rot. Bonds8

About 1-(1-adamantyl)nonan-2-one

1-(1-adamantyl)nonan-2-one (PubChem CID 114966533) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 1-(1-adamantyl)nonan-2-one.

Molecular Properties

Compound Name1-(1-adamantyl)nonan-2-one
PubChem CID114966533
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name1-(1-adamantyl)nonan-2-one
SMILESCCCCCCCC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32O/c1-2-3-4-5-6-7-18(20)14-19-11-15-8-16(12-19)10-17(9-15)13-19/h15-17H,2-14H2,1H3
InChIKeyAFIRIIBMRUDCJU-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)hexan-2-one
CID 12619335
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-adamantyl 3-oxooctadecanoate
CID 175526867
N-(1-adamantyl)nonanamide
CID 4685611
1-hexyladamantane
CID 585171
N-(1-adamantyl)hexanamide
CID 4687392
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)nonan-2-one?
The IUPAC name of 1-(1-adamantyl)nonan-2-one (CID 114966533) is 1-(1-adamantyl)nonan-2-one.
What is the SMILES notation for 1-(1-adamantyl)nonan-2-one?
The canonical SMILES for 1-(1-adamantyl)nonan-2-one is CCCCCCCC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)nonan-2-one?
The InChIKey is AFIRIIBMRUDCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-2-3-4-5-6-7-18(20)14-19-11-15-8-16(12-19)10-17(9-15)13-19/h15-17H,2-14H2,1H3.
What are the key properties of 1-(1-adamantyl)nonan-2-one?
1-(1-adamantyl)nonan-2-one has a molecular weight of 276.46 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)nonan-2-one is sourced from PubChem (CID 114966533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).