5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole

C23H30O4 — CID 118048664

IUPAC5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole
SMILESCCC(C)c1ccc(OC(CC(C)C)OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H30O4/c1-5-17(4)19-7-9-20(10-8-19)27-23(12-16(2)3)24-14-18-6-11-21-22(13-18)26-15-25-21/h6-11,13,16-17,23H,5,12,14-15H2,1-4H3
InChIKeyHNYSCWDDMDWBHL-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.90
Rot. Bonds9

About 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole

5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole (PubChem CID 118048664) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole
PubChem CID118048664
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole
SMILESCCC(C)c1ccc(OC(CC(C)C)OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H30O4/c1-5-17(4)19-7-9-20(10-8-19)27-23(12-16(2)3)24-14-18-6-11-21-22(13-18)26-15-25-21/h6-11,13,16-17,23H,5,12,14-15H2,1-4H3
InChIKeyHNYSCWDDMDWBHL-UHFFFAOYSA-N
XLogP5.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole with MolForge

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Related Compounds

5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine
CID 105350223
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 43285127
N-[2-(1,3-benzodioxol-5-ylmethoxy)propyl]-2-methylpropan-1-amine
CID 62445715
2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine
CID 55077500
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
6-butan-2-ylbenzo[f][1,3]benzodioxole
CID 142309916
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine
CID 70948992
4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine
CID 62445731
1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
CID 78766133
5-(6-propan-2-yloxyhexoxymethyl)-1,3-benzodioxole
CID 163959918

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole (CID 118048664) is 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole is CCC(C)c1ccc(OC(CC(C)C)OCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole?
The InChIKey is HNYSCWDDMDWBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-5-17(4)19-7-9-20(10-8-19)27-23(12-16(2)3)24-14-18-6-11-21-22(13-18)26-15-25-21/h6-11,13,16-17,23H,5,12,14-15H2,1-4H3.
What are the key properties of 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole?
5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole has a molecular weight of 370.49 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-butan-2-ylphenoxy)-3-methylbutoxy]methyl]-1,3-benzodioxole is sourced from PubChem (CID 118048664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).