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

C21H30O5 — CID 118200572

IUPAC1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOC1Cc2ccccc21)C(=O)OC
InChIInChI=1S/C21H30O5/c1-6-21(4,19(23)24-5)14-20(2,3)18(22)26-12-11-25-17-13-15-9-7-8-10-16(15)17/h7-10,17H,6,11-14H2,1-5H3
InChIKeyCKMRTILNPKULEY-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.85
Rot. Bonds9

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

1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 118200572) has the molecular formula C21H30O5 and a molecular weight of 362.47 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-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID118200572
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOC1Cc2ccccc21)C(=O)OC
InChIInChI=1S/C21H30O5/c1-6-21(4,19(23)24-5)14-20(2,3)18(22)26-12-11-25-17-13-15-9-7-8-10-16(15)17/h7-10,17H,6,11-14H2,1-5H3
InChIKeyCKMRTILNPKULEY-UHFFFAOYSA-N
XLogP3.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.85
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-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 118200572) is 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate.
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-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(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-2,2,4-trimethylpentanedioate?
The InChIKey is CKMRTILNPKULEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-6-21(4,19(23)24-5)14-20(2,3)18(22)26-12-11-25-17-13-15-9-7-8-10-16(15)17/h7-10,17H,6,11-14H2,1-5H3.
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-2,2,4-trimethylpentanedioate?
1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 362.47 g/mol, XLogP of 3.85, 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-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 118200572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).