[4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate

C20H28O5 — CID 14287122

IUPAC[4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate
SMILESCCC(C)CC(=O)Oc1ccc(C2OC2COC(=O)CC(C)C)cc1
InChIInChI=1S/C20H28O5/c1-5-14(4)11-19(22)24-16-8-6-15(7-9-16)20-17(25-20)12-23-18(21)10-13(2)3/h6-9,13-14,17,20H,5,10-12H2,1-4H3
InChIKeyGBPPJYKZXGTQRC-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.06
Rot. Bonds9

About [4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate

[4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate (PubChem CID 14287122) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate.

Molecular Properties

Compound Name[4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate
PubChem CID14287122
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate
SMILESCCC(C)CC(=O)Oc1ccc(C2OC2COC(=O)CC(C)C)cc1
InChIInChI=1S/C20H28O5/c1-5-14(4)11-19(22)24-16-8-6-15(7-9-16)20-17(25-20)12-23-18(21)10-13(2)3/h6-9,13-14,17,20H,5,10-12H2,1-4H3
InChIKeyGBPPJYKZXGTQRC-UHFFFAOYSA-N
XLogP4.06
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate?
The IUPAC name of [4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate (CID 14287122) is [4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate.
What is the SMILES notation for [4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate?
The canonical SMILES for [4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate is CCC(C)CC(=O)Oc1ccc(C2OC2COC(=O)CC(C)C)cc1.
What is the InChIKey of [4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate?
The InChIKey is GBPPJYKZXGTQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-5-14(4)11-19(22)24-16-8-6-15(7-9-16)20-17(25-20)12-23-18(21)10-13(2)3/h6-9,13-14,17,20H,5,10-12H2,1-4H3.
What are the key properties of [4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate?
[4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate has a molecular weight of 348.44 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate is sourced from PubChem (CID 14287122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).