methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate

C14H15O8- — CID 3366939

IUPACmethoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate
SMILESCOC(=O)C1=C(C)C(C(=O)OC)=C(C(=O)OC)C1=C([O-])OC
InChIInChI=1S/C14H16O8/c1-6-7(11(15)19-2)9(13(17)21-4)10(14(18)22-5)8(6)12(16)20-3/h17H,1-5H3/p-1
InChIKeyUFZQJNHNAIFDBZ-UHFFFAOYSA-M
MW311.27 g/mol
LogP-0.65
Rot. Bonds4

About methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate

methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate (PubChem CID 3366939) has the molecular formula C14H15O8- and a molecular weight of 311.27 g/mol. Its IUPAC name is methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate.

Molecular Properties

Compound Namemethoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate
PubChem CID3366939
Molecular FormulaC14H15O8-
Molecular Weight311.27 g/mol
Exact Mass311.08
IUPAC Namemethoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate
SMILESCOC(=O)C1=C(C)C(C(=O)OC)=C(C(=O)OC)C1=C([O-])OC
InChIInChI=1S/C14H16O8/c1-6-7(11(15)19-2)9(13(17)21-4)10(14(18)22-5)8(6)12(16)20-3/h17H,1-5H3/p-1
InChIKeyUFZQJNHNAIFDBZ-UHFFFAOYSA-M
XLogP-0.65
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate?
The IUPAC name of methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate (CID 3366939) is methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate.
What is the SMILES notation for methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate?
The canonical SMILES for methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate is COC(=O)C1=C(C)C(C(=O)OC)=C(C(=O)OC)C1=C([O-])OC.
What is the InChIKey of methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate?
The InChIKey is UFZQJNHNAIFDBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16O8/c1-6-7(11(15)19-2)9(13(17)21-4)10(14(18)22-5)8(6)12(16)20-3/h17H,1-5H3/p-1.
What are the key properties of methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate?
methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate has a molecular weight of 311.27 g/mol, XLogP of -0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[2,3,5-tris(methoxycarbonyl)-4-methylcyclopenta-2,4-dien-1-ylidene]methanolate is sourced from PubChem (CID 3366939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).