2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C25H44O6 — CID 134437356

IUPAC2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(C)COC(=O)C1CC2(C(OCC(CC)OC)OCC(CC)C(C)C)C=CC1O2
InChIInChI=1S/C25H44O6/c1-8-18(6)14-28-23(26)21-13-25(12-11-22(21)31-25)24(30-16-20(10-3)27-7)29-15-19(9-2)17(4)5/h11-12,17-22,24H,8-10,13-16H2,1-7H3
InChIKeyIVNZTFAMJSKCHS-UHFFFAOYSA-N
MW440.62 g/mol
LogP4.76
Rot. Bonds15

About 2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134437356) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134437356
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(C)COC(=O)C1CC2(C(OCC(CC)OC)OCC(CC)C(C)C)C=CC1O2
InChIInChI=1S/C25H44O6/c1-8-18(6)14-28-23(26)21-13-25(12-11-22(21)31-25)24(30-16-20(10-3)27-7)29-15-19(9-2)17(4)5/h11-12,17-22,24H,8-10,13-16H2,1-7H3
InChIKeyIVNZTFAMJSKCHS-UHFFFAOYSA-N
XLogP4.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134437356) is 2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC(C)COC(=O)C1CC2(C(OCC(CC)OC)OCC(CC)C(C)C)C=CC1O2.
What is the InChIKey of 2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is IVNZTFAMJSKCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6/c1-8-18(6)14-28-23(26)21-13-25(12-11-22(21)31-25)24(30-16-20(10-3)27-7)29-15-19(9-2)17(4)5/h11-12,17-22,24H,8-10,13-16H2,1-7H3.
What are the key properties of 2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 440.62 g/mol, XLogP of 4.76, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-[(2-ethyl-3-methylbutoxy)-(2-methoxybutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134437356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).