1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate

C20H28O5 — CID 118200579

IUPAC1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCCOC1Cc2ccccc21)C(=O)OC
InChIInChI=1S/C20H28O5/c1-5-14(18(21)23-4)13-20(2,3)19(22)25-11-10-24-17-12-15-8-6-7-9-16(15)17/h6-9,14,17H,5,10-13H2,1-4H3
InChIKeyUUEVXTFPYOHMRF-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.46
Rot. Bonds9

About 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate

1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 118200579) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
PubChem CID118200579
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCCOC1Cc2ccccc21)C(=O)OC
InChIInChI=1S/C20H28O5/c1-5-14(18(21)23-4)13-20(2,3)19(22)25-11-10-24-17-12-15-8-6-7-9-16(15)17/h6-9,14,17H,5,10-13H2,1-4H3
InChIKeyUUEVXTFPYOHMRF-UHFFFAOYSA-N
XLogP3.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate (CID 118200579) is 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OCCOC1Cc2ccccc21)C(=O)OC.
What is the InChIKey of 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is UUEVXTFPYOHMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-5-14(18(21)23-4)13-20(2,3)19(22)25-11-10-24-17-12-15-8-6-7-9-16(15)17/h6-9,14,17H,5,10-13H2,1-4H3.
What are the key properties of 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 348.44 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 118200579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).