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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Related Compounds

dimethyl 5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate
CID 600075
methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 12754796
methyl 2-methyl-5-propan-2-ylidenecyclopenta-1,3-diene-1-carboxylate
CID 121219205
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
(1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate
CID 54708782
dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate
CID 12842808
ethane;methyl 2,5-dimethylthiophene-3-carboxylate
CID 143851717
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 3-methylcyclohexa-1,3-diene-1-carboxylate
CID 12533909
methyl 3-oxopyrrolizine-2-carboxylate
CID 10678865
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627

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).