2-(3-acetyloxy-1-adamantyl)ethyl acetate

C16H24O4 — CID 165351607

IUPAC2-(3-acetyloxy-1-adamantyl)ethyl acetate
SMILESCC(=O)OCCC12CC3CC(C1)CC(OC(C)=O)(C3)C2
InChIInChI=1S/C16H24O4/c1-11(17)19-4-3-15-6-13-5-14(7-15)9-16(8-13,10-15)20-12(2)18/h13-14H,3-10H2,1-2H3
InChIKeySNWDOLNBCSJZTM-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.84
Rot. Bonds4

About 2-(3-acetyloxy-1-adamantyl)ethyl acetate

2-(3-acetyloxy-1-adamantyl)ethyl acetate (PubChem CID 165351607) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(3-acetyloxy-1-adamantyl)ethyl acetate.

Molecular Properties

Compound Name2-(3-acetyloxy-1-adamantyl)ethyl acetate
PubChem CID165351607
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(3-acetyloxy-1-adamantyl)ethyl acetate
SMILESCC(=O)OCCC12CC3CC(C1)CC(OC(C)=O)(C3)C2
InChIInChI=1S/C16H24O4/c1-11(17)19-4-3-15-6-13-5-14(7-15)9-16(8-13,10-15)20-12(2)18/h13-14H,3-10H2,1-2H3
InChIKeySNWDOLNBCSJZTM-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-acetyloxy-1-adamantyl)ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxy-1-adamantyl)ethyl acetate?
The IUPAC name of 2-(3-acetyloxy-1-adamantyl)ethyl acetate (CID 165351607) is 2-(3-acetyloxy-1-adamantyl)ethyl acetate.
What is the SMILES notation for 2-(3-acetyloxy-1-adamantyl)ethyl acetate?
The canonical SMILES for 2-(3-acetyloxy-1-adamantyl)ethyl acetate is CC(=O)OCCC12CC3CC(C1)CC(OC(C)=O)(C3)C2.
What is the InChIKey of 2-(3-acetyloxy-1-adamantyl)ethyl acetate?
The InChIKey is SNWDOLNBCSJZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(17)19-4-3-15-6-13-5-14(7-15)9-16(8-13,10-15)20-12(2)18/h13-14H,3-10H2,1-2H3.
What are the key properties of 2-(3-acetyloxy-1-adamantyl)ethyl acetate?
2-(3-acetyloxy-1-adamantyl)ethyl acetate has a molecular weight of 280.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxy-1-adamantyl)ethyl acetate is sourced from PubChem (CID 165351607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).