4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol

C12H26O3 — CID 87814111

IUPAC4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol
SMILESCC(C)(O)CC(CC(C)(C)O)C(C)(C)O
InChIInChI=1S/C12H26O3/c1-10(2,13)7-9(12(5,6)15)8-11(3,4)14/h9,13-15H,7-8H2,1-6H3
InChIKeyXKVKFSHTFZVKEB-UHFFFAOYSA-N
MW218.34 g/mol
LogP1.70
Rot. Bonds5

About 4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol

4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol (PubChem CID 87814111) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol
PubChem CID87814111
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol
SMILESCC(C)(O)CC(CC(C)(C)O)C(C)(C)O
InChIInChI=1S/C12H26O3/c1-10(2,13)7-9(12(5,6)15)8-11(3,4)14/h9,13-15H,7-8H2,1-6H3
InChIKeyXKVKFSHTFZVKEB-UHFFFAOYSA-N
XLogP1.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpentane-2,4-diol
CID 7870
2,5,5-trimethylhexane-2,4-diol
CID 13378216
(4S)-5-amino-2,4-dimethylpentan-2-ol
CID 97010229
1-amino-3-methylbutane-1,3-diol;hydrochloride
CID 140998163
5-amino-2,4-dimethylpentan-2-ol
CID 83681746
(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
5-amino-3-(aminomethyl)-2-methylpentan-2-ol
CID 173461843
5-hydroxy-3,5-dimethylhexan-2-one
CID 79428904
2,4-dimethylheptane-2,6-diol
CID 53400290
4-hydroxy-2,4-dimethylpentanamide
CID 89306477
2-methylpropane-1,1,2-triol
CID 22500679
2,3-dimethyl(213C)butan-2-ol
CID 100985919

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol?
The IUPAC name of 4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol (CID 87814111) is 4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol is CC(C)(O)CC(CC(C)(C)O)C(C)(C)O.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol?
The InChIKey is XKVKFSHTFZVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-10(2,13)7-9(12(5,6)15)8-11(3,4)14/h9,13-15H,7-8H2,1-6H3.
What are the key properties of 4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol?
4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol has a molecular weight of 218.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol is sourced from PubChem (CID 87814111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).