[2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate

C17H22O5 — CID 71486381

IUPAC[2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate
SMILESC=CCCC(OC(C)=O)C(C)(C)OC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C17H22O5/c1-6-7-8-16(21-12(3)18)17(4,5)22-15-10-13(19)11(2)9-14(15)20/h6,9-10,16H,1,7-8H2,2-5H3
InChIKeyREUMTTGJUZKHTK-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.66
Rot. Bonds7

About [2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate

[2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate (PubChem CID 71486381) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate.

Molecular Properties

Compound Name[2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate
PubChem CID71486381
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate
SMILESC=CCCC(OC(C)=O)C(C)(C)OC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C17H22O5/c1-6-7-8-16(21-12(3)18)17(4,5)22-15-10-13(19)11(2)9-14(15)20/h6,9-10,16H,1,7-8H2,2-5H3
InChIKeyREUMTTGJUZKHTK-UHFFFAOYSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.66
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 [2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate?
The IUPAC name of [2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate (CID 71486381) is [2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate.
What is the SMILES notation for [2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate?
The canonical SMILES for [2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate is C=CCCC(OC(C)=O)C(C)(C)OC1=CC(=O)C(C)=CC1=O.
What is the InChIKey of [2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate?
The InChIKey is REUMTTGJUZKHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-6-7-8-16(21-12(3)18)17(4,5)22-15-10-13(19)11(2)9-14(15)20/h6,9-10,16H,1,7-8H2,2-5H3.
What are the key properties of [2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate?
[2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate is sourced from PubChem (CID 71486381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).