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

C14H18O5 — CID 11265596

IUPACmethyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O
InChIInChI=1S/C14H18O5/c1-3-4-5-6-9-19-13-11(16)8-7-10(15)12(13)14(17)18-2/h7-8H,3-6,9H2,1-2H3
InChIKeyOFTFNPAQKIJDHF-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.72
Rot. Bonds7

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

methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 11265596) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID11265596
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O
InChIInChI=1S/C14H18O5/c1-3-4-5-6-9-19-13-11(16)8-7-10(15)12(13)14(17)18-2/h7-8H,3-6,9H2,1-2H3
InChIKeyOFTFNPAQKIJDHF-UHFFFAOYSA-N
XLogP1.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.72
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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Related Compounds

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methyl 3-octoxybenzoate
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1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
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CID 174987111
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CID 172705473
CID 172705473
methyl 2,5-difluoro-4-octoxybenzoate
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CID 169131542

Frequently Asked Questions

What is the IUPAC name of methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 11265596) is methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is CCCCCCOC1=C(C(=O)OC)C(=O)C=CC1=O.
What is the InChIKey of methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is OFTFNPAQKIJDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-4-5-6-9-19-13-11(16)8-7-10(15)12(13)14(17)18-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 11265596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).