3,3-dimethylheptane;ethane-1,2-diol

C11H26O2 — CID 90284341

IUPAC3,3-dimethylheptane;ethane-1,2-diol
SMILESCCCCC(C)(C)CC.OCCO
InChIInChI=1S/C9H20.C2H6O2/c1-5-7-8-9(3,4)6-2;3-1-2-4/h5-8H2,1-4H3;3-4H,1-2H2
InChIKeyVGSGHNQGQDKUTE-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.58
Rot. Bonds5

About 3,3-dimethylheptane;ethane-1,2-diol

3,3-dimethylheptane;ethane-1,2-diol (PubChem CID 90284341) has the molecular formula C11H26O2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 3,3-dimethylheptane;ethane-1,2-diol.

Molecular Properties

Compound Name3,3-dimethylheptane;ethane-1,2-diol
PubChem CID90284341
Molecular FormulaC11H26O2
Molecular Weight190.33 g/mol
Exact Mass190.19
IUPAC Name3,3-dimethylheptane;ethane-1,2-diol
SMILESCCCCC(C)(C)CC.OCCO
InChIInChI=1S/C9H20.C2H6O2/c1-5-7-8-9(3,4)6-2;3-1-2-4/h5-8H2,1-4H3;3-4H,1-2H2
InChIKeyVGSGHNQGQDKUTE-UHFFFAOYSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylheptane;ethane-1,2-diol?
The IUPAC name of 3,3-dimethylheptane;ethane-1,2-diol (CID 90284341) is 3,3-dimethylheptane;ethane-1,2-diol.
What is the SMILES notation for 3,3-dimethylheptane;ethane-1,2-diol?
The canonical SMILES for 3,3-dimethylheptane;ethane-1,2-diol is CCCCC(C)(C)CC.OCCO.
What is the InChIKey of 3,3-dimethylheptane;ethane-1,2-diol?
The InChIKey is VGSGHNQGQDKUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.C2H6O2/c1-5-7-8-9(3,4)6-2;3-1-2-4/h5-8H2,1-4H3;3-4H,1-2H2.
What are the key properties of 3,3-dimethylheptane;ethane-1,2-diol?
3,3-dimethylheptane;ethane-1,2-diol has a molecular weight of 190.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylheptane;ethane-1,2-diol is sourced from PubChem (CID 90284341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).