methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate

C12H14O4 — CID 54679639

IUPACmethyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C/C(=C(\C)O)C(C(C)=O)=C1C
InChIInChI=1S/C12H14O4/c1-6-9(12(15)16-4)5-10(7(2)13)11(6)8(3)14/h5,13H,1-4H3/b10-7-
InChIKeyNCKMMAKCBOBCAS-YFHOEESVSA-N
MW222.24 g/mol
LogP1.84
Rot. Bonds2

About methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate

methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate (PubChem CID 54679639) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate
PubChem CID54679639
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C/C(=C(\C)O)C(C(C)=O)=C1C
InChIInChI=1S/C12H14O4/c1-6-9(12(15)16-4)5-10(7(2)13)11(6)8(3)14/h5,13H,1-4H3/b10-7-
InChIKeyNCKMMAKCBOBCAS-YFHOEESVSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate (CID 54679639) is methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate is COC(=O)C1=C/C(=C(\C)O)C(C(C)=O)=C1C.
What is the InChIKey of methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate?
The InChIKey is NCKMMAKCBOBCAS-YFHOEESVSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-9(12(15)16-4)5-10(7(2)13)11(6)8(3)14/h5,13H,1-4H3/b10-7-.
What are the key properties of methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate?
methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-4-acetyl-3-(1-hydroxyethylidene)-5-methylcyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 54679639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).