(2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate

C15H22O5 — CID 11000498

IUPAC(2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)C(=O)C(C)=C(OC)C=C1OC
InChIInChI=1S/C15H22O5/c1-7-9(2)14(17)20-15(4)12(19-6)8-11(18-5)10(3)13(15)16/h8-9H,7H2,1-6H3
InChIKeyMDMXRNQKNMWNRD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.37
Rot. Bonds5

About (2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate

(2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate (PubChem CID 11000498) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate
PubChem CID11000498
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)C(=O)C(C)=C(OC)C=C1OC
InChIInChI=1S/C15H22O5/c1-7-9(2)14(17)20-15(4)12(19-6)8-11(18-5)10(3)13(15)16/h8-9H,7H2,1-6H3
InChIKeyMDMXRNQKNMWNRD-UHFFFAOYSA-N
XLogP2.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate?
The IUPAC name of (2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate (CID 11000498) is (2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate.
What is the SMILES notation for (2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate?
The canonical SMILES for (2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate is CCC(C)C(=O)OC1(C)C(=O)C(C)=C(OC)C=C1OC.
What is the InChIKey of (2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate?
The InChIKey is MDMXRNQKNMWNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-9(2)14(17)20-15(4)12(19-6)8-11(18-5)10(3)13(15)16/h8-9H,7H2,1-6H3.
What are the key properties of (2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate?
(2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate has a molecular weight of 282.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate is sourced from PubChem (CID 11000498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).