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

C14H10O4 — CID 14977399

IUPACmethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1
InChIInChI=1S/C14H10O4/c1-18-14(17)10-4-2-9(3-5-10)12-8-11(15)6-7-13(12)16/h2-8H,1H3
InChIKeyFCMIGMVPLBUGMW-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.56
Rot. Bonds2

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

methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate (PubChem CID 14977399) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate
PubChem CID14977399
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Namemethyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1
InChIInChI=1S/C14H10O4/c1-18-14(17)10-4-2-9(3-5-10)12-8-11(15)6-7-13(12)16/h2-8H,1H3
InChIKeyFCMIGMVPLBUGMW-UHFFFAOYSA-N
XLogP1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.56
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 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate?
The IUPAC name of methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate (CID 14977399) is methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate?
The canonical SMILES for methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate is COC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1.
What is the InChIKey of methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate?
The InChIKey is FCMIGMVPLBUGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4/c1-18-14(17)10-4-2-9(3-5-10)12-8-11(15)6-7-13(12)16/h2-8H,1H3.
What are the key properties of methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate?
methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate has a molecular weight of 242.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate is sourced from PubChem (CID 14977399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).