1-adamantyl acetate

C12H18O2 — CID 519973

IUPAC1-adamantyl acetate
SMILESCC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O2/c1-8(13)14-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
InChIKeyZYLRDAOEBRPIGT-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.52
Rot. Bonds1

About 1-adamantyl acetate

1-adamantyl acetate (PubChem CID 519973) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-adamantyl acetate.

Molecular Properties

Compound Name1-adamantyl acetate
PubChem CID519973
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-adamantyl acetate
SMILESCC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O2/c1-8(13)14-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
InChIKeyZYLRDAOEBRPIGT-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl acetate?
The IUPAC name of 1-adamantyl acetate (CID 519973) is 1-adamantyl acetate.
What is the SMILES notation for 1-adamantyl acetate?
The canonical SMILES for 1-adamantyl acetate is CC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl acetate?
The InChIKey is ZYLRDAOEBRPIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(13)14-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3.
What are the key properties of 1-adamantyl acetate?
1-adamantyl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl acetate is sourced from PubChem (CID 519973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).