3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol

C9H18O3 — CID 157311653

IUPAC3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol
SMILESCC(C)C(O)COCCC1CO1
InChIInChI=1S/C9H18O3/c1-7(2)9(10)6-11-4-3-8-5-12-8/h7-10H,3-6H2,1-2H3
InChIKeyUKXMWVYDIMDUSV-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.81
Rot. Bonds6

About 3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol

3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol (PubChem CID 157311653) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol
PubChem CID157311653
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol
SMILESCC(C)C(O)COCCC1CO1
InChIInChI=1S/C9H18O3/c1-7(2)9(10)6-11-4-3-8-5-12-8/h7-10H,3-6H2,1-2H3
InChIKeyUKXMWVYDIMDUSV-UHFFFAOYSA-N
XLogP0.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[3-(oxiran-2-yl)propoxy]butan-2-ol
CID 140851911
1-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-ol
CID 171403098
2-[2-(oxiran-2-yl)ethoxy]ethanol
CID 20723947
2-[2-[4-[2-(oxiran-2-yl)ethoxy]butoxy]ethyl]oxirane
CID 177262160
1-[2-(2-aminoethoxy)ethoxy]-3-methylbutan-2-ol
CID 144781174
1-(1-hydroxypropan-2-yloxy)-4-(oxiran-2-yl)butan-2-ol
CID 175123172
2-[2-(cyclopropylmethoxy)ethyl]oxirane
CID 126983130
2-methyl-1-(2-methylpropoxy)propane;oxiran-2-ylmethanol
CID 174542269
(2S)-1-(2-cyclopropylethoxy)propan-2-ol
CID 106203926
1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
CID 162098827
ethoxyethane;2-(oxiran-2-ylmethoxymethyl)oxirane;propane-1,2-diol
CID 146198033
1,5-bis(oxiran-2-yl)pentan-3-ol
CID 20657102

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol?
The IUPAC name of 3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol (CID 157311653) is 3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol.
What is the SMILES notation for 3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol?
The canonical SMILES for 3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol is CC(C)C(O)COCCC1CO1.
What is the InChIKey of 3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol?
The InChIKey is UKXMWVYDIMDUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(2)9(10)6-11-4-3-8-5-12-8/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol?
3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol has a molecular weight of 174.24 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol is sourced from PubChem (CID 157311653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).