(3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate

C13H16O4 — CID 143183679

IUPAC(3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=CC(=O)C=CCC1=O
InChIInChI=1S/C13H16O4/c1-9(2)6-13(16)17-8-10-7-11(14)4-3-5-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyQQQDVMDQJSGXNF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.60
Rot. Bonds4

About (3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate

(3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate (PubChem CID 143183679) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate
PubChem CID143183679
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=CC(=O)C=CCC1=O
InChIInChI=1S/C13H16O4/c1-9(2)6-13(16)17-8-10-7-11(14)4-3-5-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyQQQDVMDQJSGXNF-UHFFFAOYSA-N
XLogP1.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate?
The IUPAC name of (3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate (CID 143183679) is (3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate.
What is the SMILES notation for (3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate?
The canonical SMILES for (3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate is CC(C)CC(=O)OCC1=CC(=O)C=CCC1=O.
What is the InChIKey of (3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate?
The InChIKey is QQQDVMDQJSGXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)6-13(16)17-8-10-7-11(14)4-3-5-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of (3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate?
(3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate has a molecular weight of 236.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dioxocyclohepta-1,4-dien-1-yl)methyl 3-methylbutanoate is sourced from PubChem (CID 143183679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).