(4-oxo-1-adamantyl) formate

C11H14O3 — CID 91330974

IUPAC(4-oxo-1-adamantyl) formate
SMILESO=COC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C11H14O3/c12-6-14-11-3-7-1-8(4-11)10(13)9(2-7)5-11/h6-9H,1-5H2
InChIKeyIANFTYHVQPHCIT-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.31
Rot. Bonds2

About (4-oxo-1-adamantyl) formate

(4-oxo-1-adamantyl) formate (PubChem CID 91330974) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) formate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) formate
PubChem CID91330974
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(4-oxo-1-adamantyl) formate
SMILESO=COC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C11H14O3/c12-6-14-11-3-7-1-8(4-11)10(13)9(2-7)5-11/h6-9H,1-5H2
InChIKeyIANFTYHVQPHCIT-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) formate?
The IUPAC name of (4-oxo-1-adamantyl) formate (CID 91330974) is (4-oxo-1-adamantyl) formate.
What is the SMILES notation for (4-oxo-1-adamantyl) formate?
The canonical SMILES for (4-oxo-1-adamantyl) formate is O=COC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) formate?
The InChIKey is IANFTYHVQPHCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-6-14-11-3-7-1-8(4-11)10(13)9(2-7)5-11/h6-9H,1-5H2.
What are the key properties of (4-oxo-1-adamantyl) formate?
(4-oxo-1-adamantyl) formate has a molecular weight of 194.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) formate is sourced from PubChem (CID 91330974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).