1-adamantylmethyl acetate

C13H20O2 — CID 23270085

IUPAC1-adamantylmethyl acetate
SMILESCC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2/c1-9(14)15-8-13-5-10-2-11(6-13)4-12(3-10)7-13/h10-12H,2-8H2,1H3
InChIKeyKKJMYDWRRJHYOE-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds2

About 1-adamantylmethyl acetate

1-adamantylmethyl acetate (PubChem CID 23270085) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-adamantylmethyl acetate.

Molecular Properties

Compound Name1-adamantylmethyl acetate
PubChem CID23270085
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-adamantylmethyl acetate
SMILESCC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2/c1-9(14)15-8-13-5-10-2-11(6-13)4-12(3-10)7-13/h10-12H,2-8H2,1H3
InChIKeyKKJMYDWRRJHYOE-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl acetate?
The IUPAC name of 1-adamantylmethyl acetate (CID 23270085) is 1-adamantylmethyl acetate.
What is the SMILES notation for 1-adamantylmethyl acetate?
The canonical SMILES for 1-adamantylmethyl acetate is CC(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl acetate?
The InChIKey is KKJMYDWRRJHYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(14)15-8-13-5-10-2-11(6-13)4-12(3-10)7-13/h10-12H,2-8H2,1H3.
What are the key properties of 1-adamantylmethyl acetate?
1-adamantylmethyl acetate has a molecular weight of 208.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl acetate is sourced from PubChem (CID 23270085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).