methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate

C11H14O3 — CID 13332544

IUPACmethyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(C(C)C)C=CC=CC1=O
InChIInChI=1S/C11H14O3/c1-8(2)11(10(13)14-3)7-5-4-6-9(11)12/h4-8H,1-3H3
InChIKeyYFODKOIVWWKUHH-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.50
Rot. Bonds2

About methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate

methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 13332544) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate
PubChem CID13332544
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(C(C)C)C=CC=CC1=O
InChIInChI=1S/C11H14O3/c1-8(2)11(10(13)14-3)7-5-4-6-9(11)12/h4-8H,1-3H3
InChIKeyYFODKOIVWWKUHH-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate
CID 163780904
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122662
methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 131859535
methyl 1-propan-2-ylcyclopropane-1-carboxylate
CID 59734384
methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate
CID 86313585
methyl 2-methyl-4-oxo-1-propan-2-ylcyclohex-2-ene-1-carboxylate
CID 131859536
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride
CID 143307549
methyl 6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 20715396
4-methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 687255
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
dimethyl 2-hydroxy-1H-pyridine-2,5-dicarboxylate
CID 70373888

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate (CID 13332544) is methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(C(C)C)C=CC=CC1=O.
What is the InChIKey of methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YFODKOIVWWKUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8(2)11(10(13)14-3)7-5-4-6-9(11)12/h4-8H,1-3H3.
What are the key properties of methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate?
methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 13332544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).