methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate

C15H20O4 — CID 12824058

IUPACmethyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
SMILESCOC(=O)C(C)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H20O4/c1-8(15(18)19-5)6-7-12-11(4)13(16)9(2)10(3)14(12)17/h8H,6-7H2,1-5H3
InChIKeyGWEVNZSQFMKQHS-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate

methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (PubChem CID 12824058) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
PubChem CID12824058
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
SMILESCOC(=O)C(C)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H20O4/c1-8(15(18)19-5)6-7-12-11(4)13(16)9(2)10(3)14(12)17/h8H,6-7H2,1-5H3
InChIKeyGWEVNZSQFMKQHS-UHFFFAOYSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The IUPAC name of methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (CID 12824058) is methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.
What is the SMILES notation for methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The canonical SMILES for methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is COC(=O)C(C)CCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The InChIKey is GWEVNZSQFMKQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-8(15(18)19-5)6-7-12-11(4)13(16)9(2)10(3)14(12)17/h8H,6-7H2,1-5H3.
What are the key properties of methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate has a molecular weight of 264.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is sourced from PubChem (CID 12824058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).