(4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate

C20H30O5 — CID 11348680

IUPAC(4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-16-19(23)18(24-3)14-17(22)20(16)25-15(2)21/h14H,4-13H2,1-3H3
InChIKeyOCXHIYJUCQYANC-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.41
Rot. Bonds12

About (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate

(4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate (PubChem CID 11348680) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate
PubChem CID11348680
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-16-19(23)18(24-3)14-17(22)20(16)25-15(2)21/h14H,4-13H2,1-3H3
InChIKeyOCXHIYJUCQYANC-UHFFFAOYSA-N
XLogP4.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.41
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate?
The IUPAC name of (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate (CID 11348680) is (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate.
What is the SMILES notation for (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate?
The canonical SMILES for (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate is CCCCCCCCCCCC1=C(OC(C)=O)C(=O)C=C(OC)C1=O.
What is the InChIKey of (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate?
The InChIKey is OCXHIYJUCQYANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-16-19(23)18(24-3)14-17(22)20(16)25-15(2)21/h14H,4-13H2,1-3H3.
What are the key properties of (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate?
(4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate has a molecular weight of 350.46 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate is sourced from PubChem (CID 11348680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).