4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one

C24H34O3 — CID 69308960

IUPAC4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one
SMILESCCC1(OC2(CC)C3CC4CC(C3)C(=O)C2C4)C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C24H34O3/c1-3-23(17-7-13-5-15(11-17)21(25)19(23)9-13)27-24(4-2)18-8-14-6-16(12-18)22(26)20(24)10-14/h13-20H,3-12H2,1-2H3
InChIKeyKVVYKESUGIRSRO-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.57
Rot. Bonds4

About 4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one

4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one (PubChem CID 69308960) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one.

Molecular Properties

Compound Name4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one
PubChem CID69308960
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one
SMILESCCC1(OC2(CC)C3CC4CC(C3)C(=O)C2C4)C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C24H34O3/c1-3-23(17-7-13-5-15(11-17)21(25)19(23)9-13)27-24(4-2)18-8-14-6-16(12-18)22(26)20(24)10-14/h13-20H,3-12H2,1-2H3
InChIKeyKVVYKESUGIRSRO-UHFFFAOYSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one?
The IUPAC name of 4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one (CID 69308960) is 4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one.
What is the SMILES notation for 4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one?
The canonical SMILES for 4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one is CCC1(OC2(CC)C3CC4CC(C3)C(=O)C2C4)C2CC3CC(C2)C(=O)C1C3.
What is the InChIKey of 4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one?
The InChIKey is KVVYKESUGIRSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c1-3-23(17-7-13-5-15(11-17)21(25)19(23)9-13)27-24(4-2)18-8-14-6-16(12-18)22(26)20(24)10-14/h13-20H,3-12H2,1-2H3.
What are the key properties of 4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one?
4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one has a molecular weight of 370.53 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one is sourced from PubChem (CID 69308960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).