3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol

C12H26O3 — CID 87908652

IUPAC3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol
SMILESCCC(C(C)(C)O)(C(C)(C)O)C(C)(C)O
InChIInChI=1S/C12H26O3/c1-8-12(9(2,3)13,10(4,5)14)11(6,7)15/h13-15H,8H2,1-7H3
InChIKeyVCPCJLKERJZBDD-UHFFFAOYSA-N
MW218.34 g/mol
LogP1.70
Rot. Bonds4

About 3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol

3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol (PubChem CID 87908652) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol.

Molecular Properties

Compound Name3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol
PubChem CID87908652
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol
SMILESCCC(C(C)(C)O)(C(C)(C)O)C(C)(C)O
InChIInChI=1S/C12H26O3/c1-8-12(9(2,3)13,10(4,5)14)11(6,7)15/h13-15H,8H2,1-7H3
InChIKeyVCPCJLKERJZBDD-UHFFFAOYSA-N
XLogP1.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol?
The IUPAC name of 3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol (CID 87908652) is 3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol.
What is the SMILES notation for 3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol?
The canonical SMILES for 3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol is CCC(C(C)(C)O)(C(C)(C)O)C(C)(C)O.
What is the InChIKey of 3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol?
The InChIKey is VCPCJLKERJZBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-8-12(9(2,3)13,10(4,5)14)11(6,7)15/h13-15H,8H2,1-7H3.
What are the key properties of 3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol?
3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol has a molecular weight of 218.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(2-hydroxypropan-2-yl)-2,4-dimethylpentane-2,4-diol is sourced from PubChem (CID 87908652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).