ethanol;2-methylpropan-1-ol

C8H22O3 — CID 19002444

IUPACethanol;2-methylpropan-1-ol
SMILESCC(C)CO.CCO.CCO
InChIInChI=1S/C4H10O.2C2H6O/c1-4(2)3-5;2*1-2-3/h4-5H,3H2,1-2H3;2*3H,2H2,1H3
InChIKeyNLRGHWWVKBJAFP-UHFFFAOYSA-N
MW166.26 g/mol
LogP0.63
Rot. Bonds1

About ethanol;2-methylpropan-1-ol

ethanol;2-methylpropan-1-ol (PubChem CID 19002444) has the molecular formula C8H22O3 and a molecular weight of 166.26 g/mol. Its IUPAC name is ethanol;2-methylpropan-1-ol.

Molecular Properties

Compound Nameethanol;2-methylpropan-1-ol
PubChem CID19002444
Molecular FormulaC8H22O3
Molecular Weight166.26 g/mol
Exact Mass166.16
IUPAC Nameethanol;2-methylpropan-1-ol
SMILESCC(C)CO.CCO.CCO
InChIInChI=1S/C4H10O.2C2H6O/c1-4(2)3-5;2*1-2-3/h4-5H,3H2,1-2H3;2*3H,2H2,1H3
InChIKeyNLRGHWWVKBJAFP-UHFFFAOYSA-N
XLogP0.63
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethanol;2-methylpropan-1-ol?
The IUPAC name of ethanol;2-methylpropan-1-ol (CID 19002444) is ethanol;2-methylpropan-1-ol.
What is the SMILES notation for ethanol;2-methylpropan-1-ol?
The canonical SMILES for ethanol;2-methylpropan-1-ol is CC(C)CO.CCO.CCO.
What is the InChIKey of ethanol;2-methylpropan-1-ol?
The InChIKey is NLRGHWWVKBJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.2C2H6O/c1-4(2)3-5;2*1-2-3/h4-5H,3H2,1-2H3;2*3H,2H2,1H3.
What are the key properties of ethanol;2-methylpropan-1-ol?
ethanol;2-methylpropan-1-ol has a molecular weight of 166.26 g/mol, XLogP of 0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-methylpropan-1-ol is sourced from PubChem (CID 19002444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).