3,4,5-trimethyladamantane-1,4-diol

C13H22O2 — CID 139814591

IUPAC3,4,5-trimethyladamantane-1,4-diol
SMILESCC12CC3CC(O)(C1)CC(C)(C3)C2(C)O
InChIInChI=1S/C13H22O2/c1-10-4-9-5-11(2,12(10,3)14)8-13(15,6-9)7-10/h9,14-15H,4-8H2,1-3H3
InChIKeyBOBCRCYXVTWCMO-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.09
Rot. Bonds

About 3,4,5-trimethyladamantane-1,4-diol

3,4,5-trimethyladamantane-1,4-diol (PubChem CID 139814591) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3,4,5-trimethyladamantane-1,4-diol.

Molecular Properties

Compound Name3,4,5-trimethyladamantane-1,4-diol
PubChem CID139814591
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3,4,5-trimethyladamantane-1,4-diol
SMILESCC12CC3CC(O)(C1)CC(C)(C3)C2(C)O
InChIInChI=1S/C13H22O2/c1-10-4-9-5-11(2,12(10,3)14)8-13(15,6-9)7-10/h9,14-15H,4-8H2,1-3H3
InChIKeyBOBCRCYXVTWCMO-UHFFFAOYSA-N
XLogP2.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyladamantane-1,4-diol?
The IUPAC name of 3,4,5-trimethyladamantane-1,4-diol (CID 139814591) is 3,4,5-trimethyladamantane-1,4-diol.
What is the SMILES notation for 3,4,5-trimethyladamantane-1,4-diol?
The canonical SMILES for 3,4,5-trimethyladamantane-1,4-diol is CC12CC3CC(O)(C1)CC(C)(C3)C2(C)O.
What is the InChIKey of 3,4,5-trimethyladamantane-1,4-diol?
The InChIKey is BOBCRCYXVTWCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-4-9-5-11(2,12(10,3)14)8-13(15,6-9)7-10/h9,14-15H,4-8H2,1-3H3.
What are the key properties of 3,4,5-trimethyladamantane-1,4-diol?
3,4,5-trimethyladamantane-1,4-diol has a molecular weight of 210.32 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyladamantane-1,4-diol is sourced from PubChem (CID 139814591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).