2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane

C18H30O4 — CID 70492399

IUPAC2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane
SMILESCOCCOC(C)C1C(OC2CCCCO2)CC2C=CCC21
InChIInChI=1S/C18H30O4/c1-13(20-11-10-19-2)18-15-7-5-6-14(15)12-16(18)22-17-8-3-4-9-21-17/h5-6,13-18H,3-4,7-12H2,1-2H3
InChIKeyFSVUOIXXIRLQCT-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.16
Rot. Bonds7

About 2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane

2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane (PubChem CID 70492399) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane.

Molecular Properties

Compound Name2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane
PubChem CID70492399
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane
SMILESCOCCOC(C)C1C(OC2CCCCO2)CC2C=CCC21
InChIInChI=1S/C18H30O4/c1-13(20-11-10-19-2)18-15-7-5-6-14(15)12-16(18)22-17-8-3-4-9-21-17/h5-6,13-18H,3-4,7-12H2,1-2H3
InChIKeyFSVUOIXXIRLQCT-UHFFFAOYSA-N
XLogP3.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
The IUPAC name of 2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane (CID 70492399) is 2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane.
What is the SMILES notation for 2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
The canonical SMILES for 2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane is COCCOC(C)C1C(OC2CCCCO2)CC2C=CCC21.
What is the InChIKey of 2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
The InChIKey is FSVUOIXXIRLQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-13(20-11-10-19-2)18-15-7-5-6-14(15)12-16(18)22-17-8-3-4-9-21-17/h5-6,13-18H,3-4,7-12H2,1-2H3.
What are the key properties of 2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane has a molecular weight of 310.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(2-methoxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane is sourced from PubChem (CID 70492399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).