4-(hydroxymethyl)adamantan-2-one

C11H16O2 — CID 578149

IUPAC4-(hydroxymethyl)adamantan-2-one
SMILESO=C1C2CC3CC(C2)C(CO)C1C3
InChIInChI=1S/C11H16O2/c12-5-10-7-1-6-2-8(4-7)11(13)9(10)3-6/h6-10,12H,1-5H2
InChIKeyDYGZHKHTWLUFFC-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.23
Rot. Bonds1

About 4-(hydroxymethyl)adamantan-2-one

4-(hydroxymethyl)adamantan-2-one (PubChem CID 578149) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(hydroxymethyl)adamantan-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)adamantan-2-one
PubChem CID578149
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-(hydroxymethyl)adamantan-2-one
SMILESO=C1C2CC3CC(C2)C(CO)C1C3
InChIInChI=1S/C11H16O2/c12-5-10-7-1-6-2-8(4-7)11(13)9(10)3-6/h6-10,12H,1-5H2
InChIKeyDYGZHKHTWLUFFC-UHFFFAOYSA-N
XLogP1.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)adamantan-2-one?
The IUPAC name of 4-(hydroxymethyl)adamantan-2-one (CID 578149) is 4-(hydroxymethyl)adamantan-2-one.
What is the SMILES notation for 4-(hydroxymethyl)adamantan-2-one?
The canonical SMILES for 4-(hydroxymethyl)adamantan-2-one is O=C1C2CC3CC(C2)C(CO)C1C3.
What is the InChIKey of 4-(hydroxymethyl)adamantan-2-one?
The InChIKey is DYGZHKHTWLUFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c12-5-10-7-1-6-2-8(4-7)11(13)9(10)3-6/h6-10,12H,1-5H2.
What are the key properties of 4-(hydroxymethyl)adamantan-2-one?
4-(hydroxymethyl)adamantan-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)adamantan-2-one is sourced from PubChem (CID 578149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).