2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate

C18H28O5 — CID 67474153

IUPAC2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28O5/c1-3-16(19)22-5-4-21-11-17(20)23-18(2)14-7-12-6-13(9-14)10-15(18)8-12/h12-15H,3-11H2,1-2H3
InChIKeyZAQKVKZTFBDEOQ-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.71
Rot. Bonds7

About 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate

2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate (PubChem CID 67474153) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate.

Molecular Properties

Compound Name2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate
PubChem CID67474153
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28O5/c1-3-16(19)22-5-4-21-11-17(20)23-18(2)14-7-12-6-13(9-14)10-15(18)8-12/h12-15H,3-11H2,1-2H3
InChIKeyZAQKVKZTFBDEOQ-UHFFFAOYSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate 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-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate?
The IUPAC name of 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate (CID 67474153) is 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate.
What is the SMILES notation for 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate?
The canonical SMILES for 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate is CCC(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate?
The InChIKey is ZAQKVKZTFBDEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-3-16(19)22-5-4-21-11-17(20)23-18(2)14-7-12-6-13(9-14)10-15(18)8-12/h12-15H,3-11H2,1-2H3.
What are the key properties of 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate?
2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate has a molecular weight of 324.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate is sourced from PubChem (CID 67474153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).