acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol

C8H16O4 — CID 71423453

IUPACacetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol
SMILESCC(=O)O.CCC[C@@H]1O[C@H]1CO
InChIInChI=1S/C6H12O2.C2H4O2/c1-2-3-5-6(4-7)8-5;1-2(3)4/h5-7H,2-4H2,1H3;1H3,(H,3,4)/t5-,6-;/m0./s1
InChIKeyKNFLCYGJRZOOPE-GEMLJDPKSA-N
MW176.21 g/mol
LogP0.64
Rot. Bonds3

About acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol

acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol (PubChem CID 71423453) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol.

Molecular Properties

Compound Nameacetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol
PubChem CID71423453
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Nameacetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol
SMILESCC(=O)O.CCC[C@@H]1O[C@H]1CO
InChIInChI=1S/C6H12O2.C2H4O2/c1-2-3-5-6(4-7)8-5;1-2(3)4/h5-7H,2-4H2,1H3;1H3,(H,3,4)/t5-,6-;/m0./s1
InChIKeyKNFLCYGJRZOOPE-GEMLJDPKSA-N
XLogP0.64
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
1-(3-propyloxiran-2-yl)ethanone
CID 11228807
(3R)-3-propyloxirane-2-carboxylic acid
CID 54567542
(2R,3S)-2-butyl-3-propyloxirane
CID 13394975
[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl acetate
CID 11062516
[(2R,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 71401983
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
2-(3-propyloxiran-2-yl)ethyl butanoate
CID 87085524
2-(chloromethyl)-3-propyloxirane
CID 18324215
(2S,3R)-2-(bromomethyl)-3-propyloxirane
CID 11073978
3-(3-propyloxiran-2-yl)propanal
CID 86201018

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol?
The IUPAC name of acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol (CID 71423453) is acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol.
What is the SMILES notation for acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol?
The canonical SMILES for acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol is CC(=O)O.CCC[C@@H]1O[C@H]1CO.
What is the InChIKey of acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol?
The InChIKey is KNFLCYGJRZOOPE-GEMLJDPKSA-N. The full InChI is InChI=1S/C6H12O2.C2H4O2/c1-2-3-5-6(4-7)8-5;1-2(3)4/h5-7H,2-4H2,1H3;1H3,(H,3,4)/t5-,6-;/m0./s1.
What are the key properties of acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol?
acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol has a molecular weight of 176.21 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol is sourced from PubChem (CID 71423453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).