1-(1-adamantyl)hexadecan-1-one

C26H46O — CID 68814604

IUPAC1-(1-adamantyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(27)26-19-22-16-23(20-26)18-24(17-22)21-26/h22-24H,2-21H2,1H3
InChIKeyPNIXGCVQUCHJIZ-UHFFFAOYSA-N
MW374.65 g/mol
LogP8.25
Rot. Bonds15

About 1-(1-adamantyl)hexadecan-1-one

1-(1-adamantyl)hexadecan-1-one (PubChem CID 68814604) has the molecular formula C26H46O and a molecular weight of 374.65 g/mol. Its IUPAC name is 1-(1-adamantyl)hexadecan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)hexadecan-1-one
PubChem CID68814604
Molecular FormulaC26H46O
Molecular Weight374.65 g/mol
Exact Mass374.35
IUPAC Name1-(1-adamantyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(27)26-19-22-16-23(20-26)18-24(17-22)21-26/h22-24H,2-21H2,1H3
InChIKeyPNIXGCVQUCHJIZ-UHFFFAOYSA-N
XLogP8.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.65
LogP ≤ 58.25
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)pentan-1-one
CID 526927
1-(3-methyl-1-adamantyl)nonan-1-one
CID 114966838
1-(1-adamantyl)nonan-2-one
CID 114966533
N-(1-adamantyl)nonanamide
CID 4685611
tridecyl adamantane-1-carboxylate
CID 585445
1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one
CID 159986543
[2-(1-adamantyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium
CID 59611895
N-(1-adamantyl)hexanamide
CID 4687392
1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one
CID 158852171
1-(1-aminocyclopropyl)tridecan-1-one
CID 116576674
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)hexadecan-1-one?
The IUPAC name of 1-(1-adamantyl)hexadecan-1-one (CID 68814604) is 1-(1-adamantyl)hexadecan-1-one.
What is the SMILES notation for 1-(1-adamantyl)hexadecan-1-one?
The canonical SMILES for 1-(1-adamantyl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)hexadecan-1-one?
The InChIKey is PNIXGCVQUCHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(27)26-19-22-16-23(20-26)18-24(17-22)21-26/h22-24H,2-21H2,1H3.
What are the key properties of 1-(1-adamantyl)hexadecan-1-one?
1-(1-adamantyl)hexadecan-1-one has a molecular weight of 374.65 g/mol, XLogP of 8.25, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)hexadecan-1-one is sourced from PubChem (CID 68814604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).