1-(3-methyl-1-adamantyl)nonan-1-one

C20H34O — CID 114966838

IUPAC1-(3-methyl-1-adamantyl)nonan-1-one
SMILESCCCCCCCCC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C20H34O/c1-3-4-5-6-7-8-9-18(21)20-13-16-10-17(14-20)12-19(2,11-16)15-20/h16-17H,3-15H2,1-2H3
InChIKeyKTLXJLLQEIATDC-UHFFFAOYSA-N
MW290.49 g/mol
LogP5.91
Rot. Bonds8

About 1-(3-methyl-1-adamantyl)nonan-1-one

1-(3-methyl-1-adamantyl)nonan-1-one (PubChem CID 114966838) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is 1-(3-methyl-1-adamantyl)nonan-1-one.

Molecular Properties

Compound Name1-(3-methyl-1-adamantyl)nonan-1-one
PubChem CID114966838
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name1-(3-methyl-1-adamantyl)nonan-1-one
SMILESCCCCCCCCC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C20H34O/c1-3-4-5-6-7-8-9-18(21)20-13-16-10-17(14-20)12-19(2,11-16)15-20/h16-17H,3-15H2,1-2H3
InChIKeyKTLXJLLQEIATDC-UHFFFAOYSA-N
XLogP5.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.91
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)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-(3-methyl-1-adamantyl)hex-5-en-1-one
CID 114974744
1-(1-adamantyl)pentan-1-one
CID 526927
2-ethoxy-1-(3-methyl-1-adamantyl)ethanone
CID 115782887
2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone
CID 114967613
4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one
CID 103024714
(3-methyl-1-adamantyl)-(4-methylcyclohexyl)methanone
CID 114975070
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one
CID 158852171
N-(6-bromohexyl)-3-methyladamantane-1-carboxamide
CID 107847738
N-(5-chloropentyl)-N,3-dimethyladamantane-1-carboxamide
CID 107205563

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-adamantyl)nonan-1-one?
The IUPAC name of 1-(3-methyl-1-adamantyl)nonan-1-one (CID 114966838) is 1-(3-methyl-1-adamantyl)nonan-1-one.
What is the SMILES notation for 1-(3-methyl-1-adamantyl)nonan-1-one?
The canonical SMILES for 1-(3-methyl-1-adamantyl)nonan-1-one is CCCCCCCCC(=O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3-methyl-1-adamantyl)nonan-1-one?
The InChIKey is KTLXJLLQEIATDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O/c1-3-4-5-6-7-8-9-18(21)20-13-16-10-17(14-20)12-19(2,11-16)15-20/h16-17H,3-15H2,1-2H3.
What are the key properties of 1-(3-methyl-1-adamantyl)nonan-1-one?
1-(3-methyl-1-adamantyl)nonan-1-one has a molecular weight of 290.49 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-adamantyl)nonan-1-one is sourced from PubChem (CID 114966838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).