methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

C16H22O5 — CID 15369531

IUPACmethyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O
InChIInChI=1S/C16H22O5/c1-3-4-5-6-7-8-11-21-15-13(18)10-9-12(17)14(15)16(19)20-2/h9-10H,3-8,11H2,1-2H3
InChIKeyIKNFEOXUWKYWCK-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.50
Rot. Bonds9

About methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 15369531) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID15369531
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O
InChIInChI=1S/C16H22O5/c1-3-4-5-6-7-8-11-21-15-13(18)10-9-12(17)14(15)16(19)20-2/h9-10H,3-8,11H2,1-2H3
InChIKeyIKNFEOXUWKYWCK-UHFFFAOYSA-N
XLogP2.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 15369531) is methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is CCCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O.
What is the InChIKey of methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is IKNFEOXUWKYWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-4-5-6-7-8-11-21-15-13(18)10-9-12(17)14(15)16(19)20-2/h9-10H,3-8,11H2,1-2H3.
What are the key properties of methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-octoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 15369531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).