dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate

C16H23NO4 — CID 102102770

IUPACdimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(C#N)C1CCCCC1
InChIInChI=1S/C16H23NO4/c1-4-10-16(14(18)20-2,15(19)21-3)13(11-17)12-8-6-5-7-9-12/h4,12-13H,1,5-10H2,2-3H3
InChIKeyYCXUYJGMNHBFEK-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.61
Rot. Bonds6

About dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate

dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate (PubChem CID 102102770) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate
PubChem CID102102770
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namedimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(C#N)C1CCCCC1
InChIInChI=1S/C16H23NO4/c1-4-10-16(14(18)20-2,15(19)21-3)13(11-17)12-8-6-5-7-9-12/h4,12-13H,1,5-10H2,2-3H3
InChIKeyYCXUYJGMNHBFEK-UHFFFAOYSA-N
XLogP2.61
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.61
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

4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate
CID 141391779
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
methyl N-[cyano(cyclohexyl)methyl]carbamate
CID 61124825
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
1-cyclohexyl-1-methoxypent-4-en-2-one
CID 116750869
methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate
CID 79629680
methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate
CID 12034295
1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate
CID 175121286
dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate
CID 102383216
methyl N-(1-cyclohexylprop-2-enyl)carbamate
CID 121221949
1-cyclohexylethyl 2-cyanoacetate
CID 151690528

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate (CID 102102770) is dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)C(C#N)C1CCCCC1.
What is the InChIKey of dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate?
The InChIKey is YCXUYJGMNHBFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-10-16(14(18)20-2,15(19)21-3)13(11-17)12-8-6-5-7-9-12/h4,12-13H,1,5-10H2,2-3H3.
What are the key properties of dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate has a molecular weight of 293.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 102102770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).