(3-acetyloxy-1-adamantyl) acetate

C14H20O4 — CID 11807143

IUPAC(3-acetyloxy-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(C1)CC(OC(C)=O)(C3)C2
InChIInChI=1S/C14H20O4/c1-9(15)17-13-4-11-3-12(5-13)7-14(6-11,8-13)18-10(2)16/h11-12H,3-8H2,1-2H3
InChIKeyPFQLYOIUXIEHQE-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.20
Rot. Bonds2

About (3-acetyloxy-1-adamantyl) acetate

(3-acetyloxy-1-adamantyl) acetate (PubChem CID 11807143) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3-acetyloxy-1-adamantyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-1-adamantyl) acetate
PubChem CID11807143
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3-acetyloxy-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(C1)CC(OC(C)=O)(C3)C2
InChIInChI=1S/C14H20O4/c1-9(15)17-13-4-11-3-12(5-13)7-14(6-11,8-13)18-10(2)16/h11-12H,3-8H2,1-2H3
InChIKeyPFQLYOIUXIEHQE-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-1-adamantyl) acetate?
The IUPAC name of (3-acetyloxy-1-adamantyl) acetate (CID 11807143) is (3-acetyloxy-1-adamantyl) acetate.
What is the SMILES notation for (3-acetyloxy-1-adamantyl) acetate?
The canonical SMILES for (3-acetyloxy-1-adamantyl) acetate is CC(=O)OC12CC3CC(C1)CC(OC(C)=O)(C3)C2.
What is the InChIKey of (3-acetyloxy-1-adamantyl) acetate?
The InChIKey is PFQLYOIUXIEHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(15)17-13-4-11-3-12(5-13)7-14(6-11,8-13)18-10(2)16/h11-12H,3-8H2,1-2H3.
What are the key properties of (3-acetyloxy-1-adamantyl) acetate?
(3-acetyloxy-1-adamantyl) acetate has a molecular weight of 252.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-1-adamantyl) acetate is sourced from PubChem (CID 11807143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).