1-adamantyl 3-oxooctadecanoate

C28H48O3 — CID 175526867

IUPAC1-adamantyl 3-oxooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(29)19-27(30)31-28-20-23-16-24(21-28)18-25(17-23)22-28/h23-25H,2-22H2,1H3
InChIKeyGKSUVMLVWXLHDH-UHFFFAOYSA-N
MW432.69 g/mol
LogP7.94
Rot. Bonds17

About 1-adamantyl 3-oxooctadecanoate

1-adamantyl 3-oxooctadecanoate (PubChem CID 175526867) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 1-adamantyl 3-oxooctadecanoate.

Molecular Properties

Compound Name1-adamantyl 3-oxooctadecanoate
PubChem CID175526867
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name1-adamantyl 3-oxooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(29)19-27(30)31-28-20-23-16-24(21-28)18-25(17-23)22-28/h23-25H,2-22H2,1H3
InChIKeyGKSUVMLVWXLHDH-UHFFFAOYSA-N
XLogP7.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
1-(1-adamantyl)nonan-2-one
CID 114966533
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
N-(1-adamantyl)nonanamide
CID 4685611
copper methyl 3-oxoicosanoate
CID 158027661
heptacosane-10,12-dione
CID 14235516
methyl 3,5-dioxohexadecanoate
CID 11403794
N-(1-adamantyl)hexanamide
CID 4687392
bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate
CID 140689647
butyl 3-oxodecanoate
CID 101282177
1-(1-adamantyl)-3-hexylurea
CID 102308549

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3-oxooctadecanoate?
The IUPAC name of 1-adamantyl 3-oxooctadecanoate (CID 175526867) is 1-adamantyl 3-oxooctadecanoate.
What is the SMILES notation for 1-adamantyl 3-oxooctadecanoate?
The canonical SMILES for 1-adamantyl 3-oxooctadecanoate is CCCCCCCCCCCCCCCC(=O)CC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 3-oxooctadecanoate?
The InChIKey is GKSUVMLVWXLHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(29)19-27(30)31-28-20-23-16-24(21-28)18-25(17-23)22-28/h23-25H,2-22H2,1H3.
What are the key properties of 1-adamantyl 3-oxooctadecanoate?
1-adamantyl 3-oxooctadecanoate has a molecular weight of 432.69 g/mol, XLogP of 7.94, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3-oxooctadecanoate is sourced from PubChem (CID 175526867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).