8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate

C13H20O4 — CID 71416757

IUPAC8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate
SMILESCOC(=O)C=CCCC=CC(=O)OC(C)(C)C
InChIInChI=1S/C13H20O4/c1-13(2,3)17-12(15)10-8-6-5-7-9-11(14)16-4/h7-10H,5-6H2,1-4H3
InChIKeyKQRJHXRJRXJOKV-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.39
Rot. Bonds5

About 8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate

8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate (PubChem CID 71416757) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate
PubChem CID71416757
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate
SMILESCOC(=O)C=CCCC=CC(=O)OC(C)(C)C
InChIInChI=1S/C13H20O4/c1-13(2,3)17-12(15)10-8-6-5-7-9-11(14)16-4/h7-10H,5-6H2,1-4H3
InChIKeyKQRJHXRJRXJOKV-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate?
The IUPAC name of 8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate (CID 71416757) is 8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate.
What is the SMILES notation for 8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate?
The canonical SMILES for 8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate is COC(=O)C=CCCC=CC(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate?
The InChIKey is KQRJHXRJRXJOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(2,3)17-12(15)10-8-6-5-7-9-11(14)16-4/h7-10H,5-6H2,1-4H3.
What are the key properties of 8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate?
8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate has a molecular weight of 240.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-methyl octa-2,6-dienedioate is sourced from PubChem (CID 71416757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).