4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol

C9H18O3 — CID 85307901

IUPAC4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol
SMILESCOCC1(CCCCO)OC1C
InChIInChI=1S/C9H18O3/c1-8-9(12-8,7-11-2)5-3-4-6-10/h8,10H,3-7H2,1-2H3
InChIKeyUKLLOELEWCSVOL-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.95
Rot. Bonds6

About 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol

4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol (PubChem CID 85307901) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol
PubChem CID85307901
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol
SMILESCOCC1(CCCCO)OC1C
InChIInChI=1S/C9H18O3/c1-8-9(12-8,7-11-2)5-3-4-6-10/h8,10H,3-7H2,1-2H3
InChIKeyUKLLOELEWCSVOL-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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'}

Analyze 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-3-propyl-2-oxiranemethanol
CID 6551
2-(5-Methyl-5-(oxiran-2-yl)-tetrahydrofuran-2-yl)propan-1-ol
CID 91264076
Npc150445
CID 537453
(2S)-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]propan-1-ol
CID 163195082
Oxiranemethanol, 3-[2-(3,3-dimethyloxiranyl)ethyl]-3-methyl-
CID 10965234
((2S,3S)-3-Methyl-3-(4-methylpentyl)oxiran-2-yl)methanol
CID 13585972
1-[(2S,4R,5R)-4-methyl-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]ethane-1,2-diol
CID 134866083
Diglycidyl diethyleneglycol
CID 129880500
2,3-Epoxy-3,7-dimethyl-1-octanol
CID 13585971
4-(3-Methyloxiran-2-yl)heptan-4-ol
CID 91000230
4-(Oxiran-2-ylmethoxymethyl)cyclohexan-1-ol
CID 129149310
4-[(2R,3R)-2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol
CID 10899167

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol?
The IUPAC name of 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol (CID 85307901) is 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol.
What is the SMILES notation for 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol?
The canonical SMILES for 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol is COCC1(CCCCO)OC1C.
What is the InChIKey of 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol?
The InChIKey is UKLLOELEWCSVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-8-9(12-8,7-11-2)5-3-4-6-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol?
4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol has a molecular weight of 174.24 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol is sourced from PubChem (CID 85307901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).