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

C26H42O5 — CID 10917078

IUPACmethyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O
InChIInChI=1S/C26H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-31-25-23(28)20-19-22(27)24(25)26(29)30-2/h19-20H,3-18,21H2,1-2H3
InChIKeyJEWHXXIPELBVBI-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.40
Rot. Bonds19

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

methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 10917078) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID10917078
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namemethyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O
InChIInChI=1S/C26H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-31-25-23(28)20-19-22(27)24(25)26(29)30-2/h19-20H,3-18,21H2,1-2H3
InChIKeyJEWHXXIPELBVBI-UHFFFAOYSA-N
XLogP6.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.40
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-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 10917078) is methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is CCCCCCCCCCCCCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O.
What is the InChIKey of methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is JEWHXXIPELBVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-31-25-23(28)20-19-22(27)24(25)26(29)30-2/h19-20H,3-18,21H2,1-2H3.
What are the key properties of methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 434.62 g/mol, XLogP of 6.40, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-octadecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 10917078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).