[2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone

C12H12O6 — CID 172821590

IUPAC[2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone
SMILESCOC1C(=C=O)C(OC)C(=C=O)C(OC)C1=C=O
InChIInChI=1S/C12H12O6/c1-16-10-7(4-13)11(17-2)9(6-15)12(18-3)8(10)5-14/h10-12H,1-3H3
InChIKeyUHLOCXITIOEOCB-UHFFFAOYSA-N
MW252.22 g/mol
LogP-0.68
Rot. Bonds3

About [2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone

[2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone (PubChem CID 172821590) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is [2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone.

Molecular Properties

Compound Name[2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone
PubChem CID172821590
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name[2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone
SMILESCOC1C(=C=O)C(OC)C(=C=O)C(OC)C1=C=O
InChIInChI=1S/C12H12O6/c1-16-10-7(4-13)11(17-2)9(6-15)12(18-3)8(10)5-14/h10-12H,1-3H3
InChIKeyUHLOCXITIOEOCB-UHFFFAOYSA-N
XLogP-0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone?
The IUPAC name of [2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone (CID 172821590) is [2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone.
What is the SMILES notation for [2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone?
The canonical SMILES for [2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone is COC1C(=C=O)C(OC)C(=C=O)C(OC)C1=C=O.
What is the InChIKey of [2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone?
The InChIKey is UHLOCXITIOEOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-16-10-7(4-13)11(17-2)9(6-15)12(18-3)8(10)5-14/h10-12H,1-3H3.
What are the key properties of [2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone?
[2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone has a molecular weight of 252.22 g/mol, XLogP of -0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-trimethoxy-3,5-bis(oxomethylidene)cyclohexylidene]methanone is sourced from PubChem (CID 172821590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).