dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate

C20H16O8 — CID 10833888

IUPACdimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1C(C2=CC(=O)C=CC2=O)C(C(=O)OC)C1C1=CC(=O)C=CC1=O
InChIInChI=1S/C20H16O8/c1-27-19(25)17-15(11-7-9(21)3-5-13(11)23)18(20(26)28-2)16(17)12-8-10(22)4-6-14(12)24/h3-8,15-18H,1-2H3
InChIKeyAYWWVJZIOZNRGI-UHFFFAOYSA-N
MW384.34 g/mol
LogP0.08
Rot. Bonds4

About dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate

dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate (PubChem CID 10833888) has the molecular formula C20H16O8 and a molecular weight of 384.34 g/mol. Its IUPAC name is dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate
PubChem CID10833888
Molecular FormulaC20H16O8
Molecular Weight384.34 g/mol
Exact Mass384.08
IUPAC Namedimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1C(C2=CC(=O)C=CC2=O)C(C(=O)OC)C1C1=CC(=O)C=CC1=O
InChIInChI=1S/C20H16O8/c1-27-19(25)17-15(11-7-9(21)3-5-13(11)23)18(20(26)28-2)16(17)12-8-10(22)4-6-14(12)24/h3-8,15-18H,1-2H3
InChIKeyAYWWVJZIOZNRGI-UHFFFAOYSA-N
XLogP0.08
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate (CID 10833888) is dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate is COC(=O)C1C(C2=CC(=O)C=CC2=O)C(C(=O)OC)C1C1=CC(=O)C=CC1=O.
What is the InChIKey of dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate?
The InChIKey is AYWWVJZIOZNRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O8/c1-27-19(25)17-15(11-7-9(21)3-5-13(11)23)18(20(26)28-2)16(17)12-8-10(22)4-6-14(12)24/h3-8,15-18H,1-2H3.
What are the key properties of dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate?
dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate has a molecular weight of 384.34 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-bis(3,6-dioxocyclohexa-1,4-dien-1-yl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 10833888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).