methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate

C12H18O3 — CID 135045821

IUPACmethyl 4-cyclohexyl-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)C1CCCCC1)C(=O)OC
InChIInChI=1S/C12H18O3/c1-9(12(14)15-2)8-11(13)10-6-4-3-5-7-10/h10H,1,3-8H2,2H3
InChIKeyUOWOPNGMFAYNNR-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate

methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate (PubChem CID 135045821) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-cyclohexyl-2-methylidene-4-oxobutanoate
PubChem CID135045821
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 4-cyclohexyl-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)C1CCCCC1)C(=O)OC
InChIInChI=1S/C12H18O3/c1-9(12(14)15-2)8-11(13)10-6-4-3-5-7-10/h10H,1,3-8H2,2H3
InChIKeyUOWOPNGMFAYNNR-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 134854594
Ethyl 2-cyclohexylprop-2-enoate
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Methyl 2-(cyclohexylmethyl)acrylate
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Methyl 2-(2-fluorocyclohexyl)prop-2-enoate
CID 145857925
Methyl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388394
Butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388499
Propyl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388528
2-Methylpropyl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388536
Propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388558
Tert-butyl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388659

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate?
The IUPAC name of methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate (CID 135045821) is methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate.
What is the SMILES notation for methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate?
The canonical SMILES for methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate is C=C(CC(=O)C1CCCCC1)C(=O)OC.
What is the InChIKey of methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate?
The InChIKey is UOWOPNGMFAYNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(12(14)15-2)8-11(13)10-6-4-3-5-7-10/h10H,1,3-8H2,2H3.
What are the key properties of methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate?
methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexyl-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 135045821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).