(1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate

C9H9O3- — CID 54708782

IUPAC(1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate
SMILESCOC(=O)C1=CC=C/C1=C(/C)[O-]
InChIInChI=1S/C9H10O3/c1-6(10)7-4-3-5-8(7)9(11)12-2/h3-5,10H,1-2H3/p-1/b7-6+
InChIKeyJTRNZSNKXGQACF-VOTSOKGWSA-M
MW165.17 g/mol
LogP0.29
Rot. Bonds1

About (1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate

(1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate (PubChem CID 54708782) has the molecular formula C9H9O3- and a molecular weight of 165.17 g/mol. Its IUPAC name is (1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate.

Molecular Properties

Compound Name(1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate
PubChem CID54708782
Molecular FormulaC9H9O3-
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name(1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate
SMILESCOC(=O)C1=CC=C/C1=C(/C)[O-]
InChIInChI=1S/C9H10O3/c1-6(10)7-4-3-5-8(7)9(11)12-2/h3-5,10H,1-2H3/p-1/b7-6+
InChIKeyJTRNZSNKXGQACF-VOTSOKGWSA-M
XLogP0.29
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate?
The IUPAC name of (1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate (CID 54708782) is (1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate.
What is the SMILES notation for (1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate?
The canonical SMILES for (1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate is COC(=O)C1=CC=C/C1=C(/C)[O-].
What is the InChIKey of (1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate?
The InChIKey is JTRNZSNKXGQACF-VOTSOKGWSA-M. The full InChI is InChI=1S/C9H10O3/c1-6(10)7-4-3-5-8(7)9(11)12-2/h3-5,10H,1-2H3/p-1/b7-6+.
What are the key properties of (1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate?
(1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate has a molecular weight of 165.17 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate is sourced from PubChem (CID 54708782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).