[1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C18H30O6 — CID 89331509

IUPAC[1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCC(COC(=O)C(C)OC(=O)C1CCC2OC2C1)CC(C)OC
InChIInChI=1S/C18H30O6/c1-5-13(8-11(2)21-4)10-22-17(19)12(3)23-18(20)14-6-7-15-16(9-14)24-15/h11-16H,5-10H2,1-4H3
InChIKeyQTHNHBCLDKWQDX-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.48
Rot. Bonds9

About [1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 89331509) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID89331509
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCC(COC(=O)C(C)OC(=O)C1CCC2OC2C1)CC(C)OC
InChIInChI=1S/C18H30O6/c1-5-13(8-11(2)21-4)10-22-17(19)12(3)23-18(20)14-6-7-15-16(9-14)24-15/h11-16H,5-10H2,1-4H3
InChIKeyQTHNHBCLDKWQDX-UHFFFAOYSA-N
XLogP2.48
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 89331509) is [1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCC(COC(=O)C(C)OC(=O)C1CCC2OC2C1)CC(C)OC.
What is the InChIKey of [1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is QTHNHBCLDKWQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-5-13(8-11(2)21-4)10-22-17(19)12(3)23-18(20)14-6-7-15-16(9-14)24-15/h11-16H,5-10H2,1-4H3.
What are the key properties of [1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 342.43 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 89331509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).