5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H26O5 — CID 14902655

IUPAC5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C(=O)O1
InChIInChI=1S/C20H26O5/c1-18(2,3)12-9-11(10-13(15(12)21)19(4,5)6)14-16(22)24-20(7,8)25-17(14)23/h9-10H,1-8H3
InChIKeyMMLLGZGZAQCFNX-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.65
Rot. Bonds

About 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 14902655) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID14902655
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C(=O)O1
InChIInChI=1S/C20H26O5/c1-18(2,3)12-9-11(10-13(15(12)21)19(4,5)6)14-16(22)24-20(7,8)25-17(14)23/h9-10H,1-8H3
InChIKeyMMLLGZGZAQCFNX-UHFFFAOYSA-N
XLogP3.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 14902655) is 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C(=O)O1.
What is the InChIKey of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MMLLGZGZAQCFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-18(2,3)12-9-11(10-13(15(12)21)19(4,5)6)14-16(22)24-20(7,8)25-17(14)23/h9-10H,1-8H3.
What are the key properties of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 346.42 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14902655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).