[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol

C8H16O3 — CID 89194716

IUPAC[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
SMILESCCCCOCC1O[C@H]1CO
InChIInChI=1S/C8H16O3/c1-2-3-4-10-6-8-7(5-9)11-8/h7-9H,2-6H2,1H3/t7-,8?/m0/s1
InChIKeyICXILTVMRPEMPY-JAMMHHFISA-N
MW160.21 g/mol
LogP0.56
Rot. Bonds6

About [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol

[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol (PubChem CID 89194716) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
PubChem CID89194716
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
SMILESCCCCOCC1O[C@H]1CO
InChIInChI=1S/C8H16O3/c1-2-3-4-10-6-8-7(5-9)11-8/h7-9H,2-6H2,1H3/t7-,8?/m0/s1
InChIKeyICXILTVMRPEMPY-JAMMHHFISA-N
XLogP0.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.56
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 [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol 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

[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
[(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 70948147
(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol
CID 167593044
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
CID 71653726
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
(2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane
CID 90346827

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol?
The IUPAC name of [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol (CID 89194716) is [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol.
What is the SMILES notation for [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol?
The canonical SMILES for [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol is CCCCOCC1O[C@H]1CO.
What is the InChIKey of [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol?
The InChIKey is ICXILTVMRPEMPY-JAMMHHFISA-N. The full InChI is InChI=1S/C8H16O3/c1-2-3-4-10-6-8-7(5-9)11-8/h7-9H,2-6H2,1H3/t7-,8?/m0/s1.
What are the key properties of [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol?
[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol has a molecular weight of 160.21 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(butoxymethyl)oxiran-2-yl]methanol is sourced from PubChem (CID 89194716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).