[2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate

C18H26O4 — CID 162977135

IUPAC[2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
SMILESCCC(C)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1
InChIInChI=1S/C18H26O4/c1-6-14(5)20-10-18(11-21-18)15-8-7-13(4)9-16(15)22-17(19)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3
InChIKeyXJISCUUMFZZYAN-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.60
Rot. Bonds7

About [2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate

[2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate (PubChem CID 162977135) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
PubChem CID162977135
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
SMILESCCC(C)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1
InChIInChI=1S/C18H26O4/c1-6-14(5)20-10-18(11-21-18)15-8-7-13(4)9-16(15)22-17(19)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3
InChIKeyXJISCUUMFZZYAN-UHFFFAOYSA-N
XLogP3.60
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
CID 162902108
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 14427473
[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate
CID 38362523
[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 91995141
[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
CID 163187160
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate
CID 163053840
[(2R)-2-[4-methyl-2-(2-methylbut-2-enoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbut-2-enoate
CID 162992878
[(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
CID 162965818
[5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
CID 162965101
N-(2-amino-4-methylphenyl)-2-butan-2-yloxyacetamide
CID 54943807
4-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]pentanamide
CID 120563702
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576

Frequently Asked Questions

What is the IUPAC name of [2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
The IUPAC name of [2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate (CID 162977135) is [2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
The canonical SMILES for [2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate is CCC(C)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1.
What is the InChIKey of [2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
The InChIKey is XJISCUUMFZZYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-6-14(5)20-10-18(11-21-18)15-8-7-13(4)9-16(15)22-17(19)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3.
What are the key properties of [2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
[2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate has a molecular weight of 306.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate is sourced from PubChem (CID 162977135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).