ethane-1,2-diol;1-hydroxyadamantan-2-one

C12H20O4 — CID 67841434

IUPACethane-1,2-diol;1-hydroxyadamantan-2-one
SMILESO=C1C2CC3CC(C2)CC1(O)C3.OCCO
InChIInChI=1S/C10H14O2.C2H6O2/c11-9-8-2-6-1-7(3-8)5-10(9,12)4-6;3-1-2-4/h6-8,12H,1-5H2;3-4H,1-2H2
InChIKeyQZKLJDUBBJQJRU-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.10
Rot. Bonds1

About ethane-1,2-diol;1-hydroxyadamantan-2-one

ethane-1,2-diol;1-hydroxyadamantan-2-one (PubChem CID 67841434) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethane-1,2-diol;1-hydroxyadamantan-2-one.

Molecular Properties

Compound Nameethane-1,2-diol;1-hydroxyadamantan-2-one
PubChem CID67841434
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethane-1,2-diol;1-hydroxyadamantan-2-one
SMILESO=C1C2CC3CC(C2)CC1(O)C3.OCCO
InChIInChI=1S/C10H14O2.C2H6O2/c11-9-8-2-6-1-7(3-8)5-10(9,12)4-6;3-1-2-4/h6-8,12H,1-5H2;3-4H,1-2H2
InChIKeyQZKLJDUBBJQJRU-UHFFFAOYSA-N
XLogP0.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;1-hydroxyadamantan-2-one?
The IUPAC name of ethane-1,2-diol;1-hydroxyadamantan-2-one (CID 67841434) is ethane-1,2-diol;1-hydroxyadamantan-2-one.
What is the SMILES notation for ethane-1,2-diol;1-hydroxyadamantan-2-one?
The canonical SMILES for ethane-1,2-diol;1-hydroxyadamantan-2-one is O=C1C2CC3CC(C2)CC1(O)C3.OCCO.
What is the InChIKey of ethane-1,2-diol;1-hydroxyadamantan-2-one?
The InChIKey is QZKLJDUBBJQJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C2H6O2/c11-9-8-2-6-1-7(3-8)5-10(9,12)4-6;3-1-2-4/h6-8,12H,1-5H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;1-hydroxyadamantan-2-one?
ethane-1,2-diol;1-hydroxyadamantan-2-one has a molecular weight of 228.29 g/mol, XLogP of 0.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;1-hydroxyadamantan-2-one is sourced from PubChem (CID 67841434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).