[3-(5-methylhexyl)oxiran-2-yl]methyl propanoate

C13H24O3 — CID 14102163

IUPAC[3-(5-methylhexyl)oxiran-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC1CCCCC(C)C
InChIInChI=1S/C13H24O3/c1-4-13(14)15-9-12-11(16-12)8-6-5-7-10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyRBLDZFRKUZXUJO-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds8

About [3-(5-methylhexyl)oxiran-2-yl]methyl propanoate

[3-(5-methylhexyl)oxiran-2-yl]methyl propanoate (PubChem CID 14102163) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [3-(5-methylhexyl)oxiran-2-yl]methyl propanoate.

Molecular Properties

Compound Name[3-(5-methylhexyl)oxiran-2-yl]methyl propanoate
PubChem CID14102163
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[3-(5-methylhexyl)oxiran-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC1CCCCC(C)C
InChIInChI=1S/C13H24O3/c1-4-13(14)15-9-12-11(16-12)8-6-5-7-10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyRBLDZFRKUZXUJO-UHFFFAOYSA-N
XLogP2.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
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

[3-(hydroxymethyl)oxiran-2-yl]methyl propanoate
CID 131856203
[(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol
CID 14102159
[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]methanol
CID 14102158
(2R,3S)-2-decyl-3-(4-methylpentyl)oxirane
CID 87998146
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate
CID 44538333
[(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol
CID 10997318
(2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid
CID 175916097
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate
CID 157008607
[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate
CID 157007781
[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate
CID 157007365
2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate
CID 101288859
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate
CID 75368749

Frequently Asked Questions

What is the IUPAC name of [3-(5-methylhexyl)oxiran-2-yl]methyl propanoate?
The IUPAC name of [3-(5-methylhexyl)oxiran-2-yl]methyl propanoate (CID 14102163) is [3-(5-methylhexyl)oxiran-2-yl]methyl propanoate.
What is the SMILES notation for [3-(5-methylhexyl)oxiran-2-yl]methyl propanoate?
The canonical SMILES for [3-(5-methylhexyl)oxiran-2-yl]methyl propanoate is CCC(=O)OCC1OC1CCCCC(C)C.
What is the InChIKey of [3-(5-methylhexyl)oxiran-2-yl]methyl propanoate?
The InChIKey is RBLDZFRKUZXUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-13(14)15-9-12-11(16-12)8-6-5-7-10(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of [3-(5-methylhexyl)oxiran-2-yl]methyl propanoate?
[3-(5-methylhexyl)oxiran-2-yl]methyl propanoate has a molecular weight of 228.33 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methylhexyl)oxiran-2-yl]methyl propanoate is sourced from PubChem (CID 14102163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).