dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate

C13H18O5 — CID 11054199

IUPACdimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C1CCCCC1=O
InChIInChI=1S/C13H18O5/c1-8(12(15)17-2)11(13(16)18-3)9-6-4-5-7-10(9)14/h9,11H,1,4-7H2,2-3H3
InChIKeyUWOCMRQCNXXKNS-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.26
Rot. Bonds4

About dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate

dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate (PubChem CID 11054199) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate
PubChem CID11054199
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C1CCCCC1=O
InChIInChI=1S/C13H18O5/c1-8(12(15)17-2)11(13(16)18-3)9-6-4-5-7-10(9)14/h9,11H,1,4-7H2,2-3H3
InChIKeyUWOCMRQCNXXKNS-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate
CID 162941578
Dimethyl 2-(5-fluoropentyl)-3-methylidenebutanedioate
CID 117935617
ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate
CID 11844673
Pentanedioic acid, 2-cyclohexyl-4-methylene-, dimethyl ester
CID 12037870
Methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate
CID 135045821
methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate
CID 163048556
dimethyl (2S)-2-butyl-3-methylidenebutanedioate
CID 642267
Methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate
CID 10420206
Dimethyl 2-butyl-3-methylidenebutanedioate
CID 11085161
Dimethyl 2-hexyl-3-methylidenebutanedioate
CID 11160851
Dimethyl 2-methylidene-3-octylbutanedioate
CID 11265708
Dimethyl 2-methylidene-3-tetradecylbutanedioate
CID 11760024

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate?
The IUPAC name of dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate (CID 11054199) is dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate.
What is the SMILES notation for dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate?
The canonical SMILES for dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate is C=C(C(=O)OC)C(C(=O)OC)C1CCCCC1=O.
What is the InChIKey of dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate?
The InChIKey is UWOCMRQCNXXKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(12(15)17-2)11(13(16)18-3)9-6-4-5-7-10(9)14/h9,11H,1,4-7H2,2-3H3.
What are the key properties of dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate?
dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate has a molecular weight of 254.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate is sourced from PubChem (CID 11054199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).