4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one

C18H30O2 — CID 103024714

IUPAC4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one
SMILESCOC(C)(C)CCC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C18H30O2/c1-16(2,20-4)6-5-15(19)18-10-13-7-14(11-18)9-17(3,8-13)12-18/h13-14H,5-12H2,1-4H3
InChIKeyXQYAUZPEKUAZEA-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.37
Rot. Bonds5

About 4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one

4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one (PubChem CID 103024714) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one
PubChem CID103024714
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one
SMILESCOC(C)(C)CCC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C18H30O2/c1-16(2,20-4)6-5-15(19)18-10-13-7-14(11-18)9-17(3,8-13)12-18/h13-14H,5-12H2,1-4H3
InChIKeyXQYAUZPEKUAZEA-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one?
The IUPAC name of 4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one (CID 103024714) is 4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one.
What is the SMILES notation for 4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one?
The canonical SMILES for 4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one is COC(C)(C)CCC(=O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of 4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one?
The InChIKey is XQYAUZPEKUAZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-16(2,20-4)6-5-15(19)18-10-13-7-14(11-18)9-17(3,8-13)12-18/h13-14H,5-12H2,1-4H3.
What are the key properties of 4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one?
4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one is sourced from PubChem (CID 103024714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).