1-(1-adamantyl)-2-hydroxypropan-1-one

C13H20O2 — CID 4308580

IUPAC1-(1-adamantyl)-2-hydroxypropan-1-one
SMILESCC(O)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,14H,2-7H2,1H3
InChIKeyQOECDQZHLHVSQQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.15
Rot. Bonds2

About 1-(1-adamantyl)-2-hydroxypropan-1-one

1-(1-adamantyl)-2-hydroxypropan-1-one (PubChem CID 4308580) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-2-hydroxypropan-1-one
PubChem CID4308580
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(1-adamantyl)-2-hydroxypropan-1-one
SMILESCC(O)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,14H,2-7H2,1H3
InChIKeyQOECDQZHLHVSQQ-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-hydroxypropan-1-one?
The IUPAC name of 1-(1-adamantyl)-2-hydroxypropan-1-one (CID 4308580) is 1-(1-adamantyl)-2-hydroxypropan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-2-hydroxypropan-1-one?
The canonical SMILES for 1-(1-adamantyl)-2-hydroxypropan-1-one is CC(O)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-hydroxypropan-1-one?
The InChIKey is QOECDQZHLHVSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,14H,2-7H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-hydroxypropan-1-one?
1-(1-adamantyl)-2-hydroxypropan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-hydroxypropan-1-one is sourced from PubChem (CID 4308580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).