(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate

C13H16O4 — CID 143183684

IUPAC(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC1=CC(=O)C=CC1=O
InChIInChI=1S/C13H16O4/c1-9(2)3-6-13(16)17-8-10-7-11(14)4-5-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3
InChIKeyBAOFWHSOLDPGHF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.60
Rot. Bonds5

About (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate

(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate (PubChem CID 143183684) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate.

Molecular Properties

Compound Name(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate
PubChem CID143183684
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC1=CC(=O)C=CC1=O
InChIInChI=1S/C13H16O4/c1-9(2)3-6-13(16)17-8-10-7-11(14)4-5-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3
InChIKeyBAOFWHSOLDPGHF-UHFFFAOYSA-N
XLogP1.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

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 (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate?
The IUPAC name of (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate (CID 143183684) is (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate.
What is the SMILES notation for (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate?
The canonical SMILES for (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate is CC(C)CCC(=O)OCC1=CC(=O)C=CC1=O.
What is the InChIKey of (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate?
The InChIKey is BAOFWHSOLDPGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)3-6-13(16)17-8-10-7-11(14)4-5-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3.
What are the key properties of (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate?
(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate has a molecular weight of 236.27 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 4-methylpentanoate is sourced from PubChem (CID 143183684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).