1,3-dimethoxy-4,4-dimethylpentan-2-ol

C9H20O3 — CID 116713162

IUPAC1,3-dimethoxy-4,4-dimethylpentan-2-ol
SMILESCOCC(O)C(OC)C(C)(C)C
InChIInChI=1S/C9H20O3/c1-9(2,3)8(12-5)7(10)6-11-4/h7-8,10H,6H2,1-5H3
InChIKeyJPXLRJYSPGIBCH-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.05
Rot. Bonds4

About 1,3-dimethoxy-4,4-dimethylpentan-2-ol

1,3-dimethoxy-4,4-dimethylpentan-2-ol (PubChem CID 116713162) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,3-dimethoxy-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1,3-dimethoxy-4,4-dimethylpentan-2-ol
PubChem CID116713162
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1,3-dimethoxy-4,4-dimethylpentan-2-ol
SMILESCOCC(O)C(OC)C(C)(C)C
InChIInChI=1S/C9H20O3/c1-9(2,3)8(12-5)7(10)6-11-4/h7-8,10H,6H2,1-5H3
InChIKeyJPXLRJYSPGIBCH-UHFFFAOYSA-N
XLogP1.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-4,4-dimethylpentan-2-ol?
The IUPAC name of 1,3-dimethoxy-4,4-dimethylpentan-2-ol (CID 116713162) is 1,3-dimethoxy-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1,3-dimethoxy-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1,3-dimethoxy-4,4-dimethylpentan-2-ol is COCC(O)C(OC)C(C)(C)C.
What is the InChIKey of 1,3-dimethoxy-4,4-dimethylpentan-2-ol?
The InChIKey is JPXLRJYSPGIBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-9(2,3)8(12-5)7(10)6-11-4/h7-8,10H,6H2,1-5H3.
What are the key properties of 1,3-dimethoxy-4,4-dimethylpentan-2-ol?
1,3-dimethoxy-4,4-dimethylpentan-2-ol has a molecular weight of 176.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 116713162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).