methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate

C14H16O5 — CID 112753754

IUPACmethyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(=O)C(C(=O)c2ccoc2C)C1
InChIInChI=1S/C14H16O5/c1-8-10(5-6-19-8)13(16)11-7-9(14(17)18-2)3-4-12(11)15/h5-6,9,11H,3-4,7H2,1-2H3
InChIKeyNSFLHUAHCCOQRQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.93
Rot. Bonds3

About methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate

methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate (PubChem CID 112753754) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate
PubChem CID112753754
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(=O)C(C(=O)c2ccoc2C)C1
InChIInChI=1S/C14H16O5/c1-8-10(5-6-19-8)13(16)11-7-9(14(17)18-2)3-4-12(11)15/h5-6,9,11H,3-4,7H2,1-2H3
InChIKeyNSFLHUAHCCOQRQ-UHFFFAOYSA-N
XLogP1.93
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(cyclopropanecarbonyl)-4-oxocyclohexane-1-carboxylate
CID 71222930
cyclopentyl-(2-methylfuran-3-yl)methanone
CID 104789343
methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 12514934
methyl (3S,4R)-3-methyl-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylate
CID 99859108
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
CID 71336959
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate
CID 11310068
methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate
CID 83915744
cyclobutyl 2-methylfuran-3-carboxylate
CID 130662591
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 106855282

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate (CID 112753754) is methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate is COC(=O)C1CCC(=O)C(C(=O)c2ccoc2C)C1.
What is the InChIKey of methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate?
The InChIKey is NSFLHUAHCCOQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-8-10(5-6-19-8)13(16)11-7-9(14(17)18-2)3-4-12(11)15/h5-6,9,11H,3-4,7H2,1-2H3.
What are the key properties of methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate?
methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylfuran-3-carbonyl)-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 112753754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).