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

C20H30O5 — CID 15369530

IUPACmethyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCCCCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O
InChIInChI=1S/C20H30O5/c1-3-4-5-6-7-8-9-10-11-12-15-25-19-17(22)14-13-16(21)18(19)20(23)24-2/h13-14H,3-12,15H2,1-2H3
InChIKeyVLSMDBKESRJKRZ-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.06
Rot. Bonds13

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

methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 15369530) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID15369530
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCCCCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O
InChIInChI=1S/C20H30O5/c1-3-4-5-6-7-8-9-10-11-12-15-25-19-17(22)14-13-16(21)18(19)20(23)24-2/h13-14H,3-12,15H2,1-2H3
InChIKeyVLSMDBKESRJKRZ-UHFFFAOYSA-N
XLogP4.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.06
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-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 15369530) is methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is CCCCCCCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O.
What is the InChIKey of methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is VLSMDBKESRJKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-4-5-6-7-8-9-10-11-12-15-25-19-17(22)14-13-16(21)18(19)20(23)24-2/h13-14H,3-12,15H2,1-2H3.
What are the key properties of methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.06, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-dodecoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 15369530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).