[(2S)-2-methyloxiran-2-yl]methyl propanoate

C7H12O3 — CID 100919091

IUPAC[(2S)-2-methyloxiran-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@]1(C)CO1
InChIInChI=1S/C7H12O3/c1-3-6(8)9-4-7(2)5-10-7/h3-5H2,1-2H3/t7-/m1/s1
InChIKeyKLEYXWLXKCENAH-SSDOTTSWSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds3

About [(2S)-2-methyloxiran-2-yl]methyl propanoate

[(2S)-2-methyloxiran-2-yl]methyl propanoate (PubChem CID 100919091) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is [(2S)-2-methyloxiran-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2S)-2-methyloxiran-2-yl]methyl propanoate
PubChem CID100919091
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name[(2S)-2-methyloxiran-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@]1(C)CO1
InChIInChI=1S/C7H12O3/c1-3-6(8)9-4-7(2)5-10-7/h3-5H2,1-2H3/t7-/m1/s1
InChIKeyKLEYXWLXKCENAH-SSDOTTSWSA-N
XLogP0.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,9-dimethyl-3-(propanoyloxymethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]methyl propanoate
CID 24885943
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
(2-methyloxiran-2-yl)methyl 2,2,2-trifluoroacetate
CID 14324753
(2-methyloxiran-2-yl)methyl but-2-enoate
CID 85377354
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate
CID 59073119
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
(2-methyloxiran-2-yl)methyl 4-pentylbenzoate
CID 101305266
2-methyl-2-(sulfanyloxymethyl)oxirane
CID 141439359
methyl N-[(2-methyloxiran-2-yl)methyl]carbamate
CID 73120735
(2-methyloxiran-2-yl)methyl 4-decylbenzoate
CID 101305281
ethyl propanoate;methane
CID 161360642

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyloxiran-2-yl]methyl propanoate?
The IUPAC name of [(2S)-2-methyloxiran-2-yl]methyl propanoate (CID 100919091) is [(2S)-2-methyloxiran-2-yl]methyl propanoate.
What is the SMILES notation for [(2S)-2-methyloxiran-2-yl]methyl propanoate?
The canonical SMILES for [(2S)-2-methyloxiran-2-yl]methyl propanoate is CCC(=O)OC[C@]1(C)CO1.
What is the InChIKey of [(2S)-2-methyloxiran-2-yl]methyl propanoate?
The InChIKey is KLEYXWLXKCENAH-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-6(8)9-4-7(2)5-10-7/h3-5H2,1-2H3/t7-/m1/s1.
What are the key properties of [(2S)-2-methyloxiran-2-yl]methyl propanoate?
[(2S)-2-methyloxiran-2-yl]methyl propanoate has a molecular weight of 144.17 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyloxiran-2-yl]methyl propanoate is sourced from PubChem (CID 100919091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).