1-ethoxy-4-(oxomethylidene)adamantan-2-one

C13H16O3 — CID 22463597

IUPAC1-ethoxy-4-(oxomethylidene)adamantan-2-one
SMILESCCOC12CC3CC(C1)C(=C=O)C(C3)C2=O
InChIInChI=1S/C13H16O3/c1-2-16-13-5-8-3-9(6-13)11(7-14)10(4-8)12(13)15/h8-10H,2-6H2,1H3
InChIKeyVBFWJRPNSXNARY-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.54
Rot. Bonds2

About 1-ethoxy-4-(oxomethylidene)adamantan-2-one

1-ethoxy-4-(oxomethylidene)adamantan-2-one (PubChem CID 22463597) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-ethoxy-4-(oxomethylidene)adamantan-2-one.

Molecular Properties

Compound Name1-ethoxy-4-(oxomethylidene)adamantan-2-one
PubChem CID22463597
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-ethoxy-4-(oxomethylidene)adamantan-2-one
SMILESCCOC12CC3CC(C1)C(=C=O)C(C3)C2=O
InChIInChI=1S/C13H16O3/c1-2-16-13-5-8-3-9(6-13)11(7-14)10(4-8)12(13)15/h8-10H,2-6H2,1H3
InChIKeyVBFWJRPNSXNARY-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-(oxomethylidene)adamantan-2-one?
The IUPAC name of 1-ethoxy-4-(oxomethylidene)adamantan-2-one (CID 22463597) is 1-ethoxy-4-(oxomethylidene)adamantan-2-one.
What is the SMILES notation for 1-ethoxy-4-(oxomethylidene)adamantan-2-one?
The canonical SMILES for 1-ethoxy-4-(oxomethylidene)adamantan-2-one is CCOC12CC3CC(C1)C(=C=O)C(C3)C2=O.
What is the InChIKey of 1-ethoxy-4-(oxomethylidene)adamantan-2-one?
The InChIKey is VBFWJRPNSXNARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-16-13-5-8-3-9(6-13)11(7-14)10(4-8)12(13)15/h8-10H,2-6H2,1H3.
What are the key properties of 1-ethoxy-4-(oxomethylidene)adamantan-2-one?
1-ethoxy-4-(oxomethylidene)adamantan-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-(oxomethylidene)adamantan-2-one is sourced from PubChem (CID 22463597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).