dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate

C14H20O5 — CID 132567596

IUPACdimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C1CCCC(=O)C1
InChIInChI=1S/C14H20O5/c1-4-8-14(12(16)18-2,13(17)19-3)10-6-5-7-11(15)9-10/h4,10H,1,5-9H2,2-3H3
InChIKeyKADWHRJECVXGMV-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.65
Rot. Bonds5

About dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate

dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate (PubChem CID 132567596) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate
PubChem CID132567596
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C1CCCC(=O)C1
InChIInChI=1S/C14H20O5/c1-4-8-14(12(16)18-2,13(17)19-3)10-6-5-7-11(15)9-10/h4,10H,1,5-9H2,2-3H3
InChIKeyKADWHRJECVXGMV-UHFFFAOYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Diethyl 2-allyl-2-(3-oxobutyl)malonate
CID 389880
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 13293344
ethyl (1S,2S,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 23258109
trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate
CID 102317458
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
Dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate
CID 10956408
methyl (1S)-1-(3-methoxy-3-oxopropyl)-5-methylidene-2-oxocyclohexane-1-carboxylate
CID 11043290
Methyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11063349

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate (CID 132567596) is dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)C1CCCC(=O)C1.
What is the InChIKey of dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate?
The InChIKey is KADWHRJECVXGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-8-14(12(16)18-2,13(17)19-3)10-6-5-7-11(15)9-10/h4,10H,1,5-9H2,2-3H3.
What are the key properties of dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate has a molecular weight of 268.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 132567596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).