dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate

C13H18O6 — CID 102585312

IUPACdimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCCC(=O)/C1=C\O
InChIInChI=1S/C13H18O6/c1-18-12(16)11(13(17)19-2)8-5-3-4-6-10(15)9(8)7-14/h7-8,11,14H,3-6H2,1-2H3/b9-7-
InChIKeyMAGYZWNWAOEQAC-CLFYSBASSA-N
MW270.28 g/mol
LogP1.15
Rot. Bonds3

About dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate

dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate (PubChem CID 102585312) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate
PubChem CID102585312
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namedimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCCC(=O)/C1=C\O
InChIInChI=1S/C13H18O6/c1-18-12(16)11(13(17)19-2)8-5-3-4-6-10(15)9(8)7-14/h7-8,11,14H,3-6H2,1-2H3/b9-7-
InChIKeyMAGYZWNWAOEQAC-CLFYSBASSA-N
XLogP1.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
dimethyl 2-[(2E)-2-ethylidenecyclopentyl]propanedioate
CID 12815449
methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
CID 86315618
methyl 2-(2-oxocycloheptyl)propanoate
CID 70625293
dimethyl 2-(3-oxocyclododecyl)propanedioate
CID 10591215
2-cyclopentyl-3-methoxy-3-oxopropanoic acid
CID 103973424
dimethyl 2-cyclohexylpropanedioate
CID 2793740
3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate
CID 10264296
methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
CID 59471171
dimethyl 2-[(3R)-2,5-dioxopyrrolidin-3-yl]propanedioate
CID 125471699
2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid
CID 66618344
dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one
CID 157323344

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate?
The IUPAC name of dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate (CID 102585312) is dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate is COC(=O)C(C(=O)OC)C1CCCCC(=O)/C1=C\O.
What is the InChIKey of dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate?
The InChIKey is MAGYZWNWAOEQAC-CLFYSBASSA-N. The full InChI is InChI=1S/C13H18O6/c1-18-12(16)11(13(17)19-2)8-5-3-4-6-10(15)9(8)7-14/h7-8,11,14H,3-6H2,1-2H3/b9-7-.
What are the key properties of dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate?
dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate has a molecular weight of 270.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate is sourced from PubChem (CID 102585312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).