2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane

C24H36O5 — CID 150883626

IUPAC2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane
SMILESCCOC1=C(OCC)C(CCCOCC(CC)C2CO2)c2cccc(OCC)c21
InChIInChI=1S/C24H36O5/c1-5-17(21-16-29-21)15-25-14-10-12-19-18-11-9-13-20(26-6-2)22(18)24(28-8-4)23(19)27-7-3/h9,11,13,17,19,21H,5-8,10,12,14-16H2,1-4H3
InChIKeyKWNXKZNHTZDITR-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.15
Rot. Bonds14

About 2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane

2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane (PubChem CID 150883626) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane.

Molecular Properties

Compound Name2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane
PubChem CID150883626
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane
SMILESCCOC1=C(OCC)C(CCCOCC(CC)C2CO2)c2cccc(OCC)c21
InChIInChI=1S/C24H36O5/c1-5-17(21-16-29-21)15-25-14-10-12-19-18-11-9-13-20(26-6-2)22(18)24(28-8-4)23(19)27-7-3/h9,11,13,17,19,21H,5-8,10,12,14-16H2,1-4H3
InChIKeyKWNXKZNHTZDITR-UHFFFAOYSA-N
XLogP5.15
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[2-[2-(diethoxymethyl)-1H-inden-1-yl]ethyl]-2,3,4-triethoxy-1H-indene
CID 150327416
2,3,4-triethoxy-1-[1-(2,3,4-triethoxy-1H-inden-1-yl)decyl]-1H-indene
CID 150828913
3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65161228
3-(2,3,4-trimethoxy-1H-inden-1-yl)propan-1-ol
CID 157385865
1-(2-ethoxyphenoxy)butan-2-ol
CID 60878017
3-ethoxytricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 59167729
2-(2-bromo-3-ethoxyphenyl)-1,3-dioxolane
CID 66692910
2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane
CID 65163140
trimethoxy-[3-[2-(oxetan-2-yl)butoxy]propyl]silane
CID 67774203
1-ethoxy-2-(4-methoxycyclohexyl)benzene
CID 171646591
3-[2-(2-ethoxyphenoxy)ethyl]oxan-4-ol
CID 106471139
1-(2-ethoxyphenyl)-2-[2-(3-methoxypropoxy)ethoxy]ethanol
CID 103179644

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane?
The IUPAC name of 2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane (CID 150883626) is 2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane.
What is the SMILES notation for 2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane?
The canonical SMILES for 2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane is CCOC1=C(OCC)C(CCCOCC(CC)C2CO2)c2cccc(OCC)c21.
What is the InChIKey of 2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane?
The InChIKey is KWNXKZNHTZDITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O5/c1-5-17(21-16-29-21)15-25-14-10-12-19-18-11-9-13-20(26-6-2)22(18)24(28-8-4)23(19)27-7-3/h9,11,13,17,19,21H,5-8,10,12,14-16H2,1-4H3.
What are the key properties of 2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane?
2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane has a molecular weight of 404.55 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,3,4-triethoxy-1H-inden-1-yl)propoxy]butan-2-yl]oxirane is sourced from PubChem (CID 150883626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).