[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

C20H26O5 — CID 11782948

IUPAC[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
SMILESCOC1=C(OC(C)=O)C(=O)C(C)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C20H26O5/c1-12(2)8-7-9-13(3)10-11-16-14(4)17(22)20(25-15(5)21)19(24-6)18(16)23/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeyQFMOAQDQOWWRCT-JLHYYAGUSA-N
MW346.42 g/mol
LogP3.96
Rot. Bonds7

About [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate (PubChem CID 11782948) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
PubChem CID11782948
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
SMILESCOC1=C(OC(C)=O)C(=O)C(C)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C20H26O5/c1-12(2)8-7-9-13(3)10-11-16-14(4)17(22)20(25-15(5)21)19(24-6)18(16)23/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeyQFMOAQDQOWWRCT-JLHYYAGUSA-N
XLogP3.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The IUPAC name of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate (CID 11782948) is [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate.
What is the SMILES notation for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The canonical SMILES for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate is COC1=C(OC(C)=O)C(=O)C(C)=C(C/C=C(\C)CCC=C(C)C)C1=O.
What is the InChIKey of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The InChIKey is QFMOAQDQOWWRCT-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H26O5/c1-12(2)8-7-9-13(3)10-11-16-14(4)17(22)20(25-15(5)21)19(24-6)18(16)23/h8,10H,7,9,11H2,1-6H3/b13-10+.
What are the key properties of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate has a molecular weight of 346.42 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate is sourced from PubChem (CID 11782948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).