2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane

C26H34O3 — CID 141499717

IUPAC2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane
SMILESCCC(C)c1ccc(C2OC2COCC2OC2c2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C26H34O3/c1-5-17(3)19-7-11-21(12-8-19)25-23(28-25)15-27-16-24-26(29-24)22-13-9-20(10-14-22)18(4)6-2/h7-14,17-18,23-26H,5-6,15-16H2,1-4H3
InChIKeyLLMGZZRIUQXANC-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.31
Rot. Bonds10

About 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane

2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane (PubChem CID 141499717) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane
PubChem CID141499717
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane
SMILESCCC(C)c1ccc(C2OC2COCC2OC2c2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C26H34O3/c1-5-17(3)19-7-11-21(12-8-19)25-23(28-25)15-27-16-24-26(29-24)22-13-9-20(10-14-22)18(4)6-2/h7-14,17-18,23-26H,5-6,15-16H2,1-4H3
InChIKeyLLMGZZRIUQXANC-UHFFFAOYSA-N
XLogP6.31
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane with MolForge

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Related Compounds

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CID 82125529
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3-(4-butan-2-ylphenyl)cyclopentane-1-carbaldehyde
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1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
(2R,3S)-2-(4-bromophenyl)-3-(phenylmethoxymethyl)oxirane
CID 135762701
1-butan-2-yl-4-(cyclopropylmethoxymethoxy)benzene
CID 107669089
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
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CID 11829648
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
bis(4-butan-2-ylphenyl)-dihydroxysilane
CID 67121260

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane?
The IUPAC name of 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane (CID 141499717) is 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane is CCC(C)c1ccc(C2OC2COCC2OC2c2ccc(C(C)CC)cc2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane?
The InChIKey is LLMGZZRIUQXANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-5-17(3)19-7-11-21(12-8-19)25-23(28-25)15-27-16-24-26(29-24)22-13-9-20(10-14-22)18(4)6-2/h7-14,17-18,23-26H,5-6,15-16H2,1-4H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane?
2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane has a molecular weight of 394.56 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-3-[[3-(4-butan-2-ylphenyl)oxiran-2-yl]methoxymethyl]oxirane is sourced from PubChem (CID 141499717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).