ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate

C15H21NO2 — CID 139594154

IUPACethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\C1CCC2CC1C2(C)C
InChIInChI=1S/C15H21NO2/c1-4-18-14(17)11(9-16)7-10-5-6-12-8-13(10)15(12,2)3/h7,10,12-13H,4-6,8H2,1-3H3/b11-7-
InChIKeyAHMURUIVXKUDHR-XFFZJAGNSA-N
MW247.34 g/mol
LogP3.07
Rot. Bonds3

About ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate

ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate (PubChem CID 139594154) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate
PubChem CID139594154
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\C1CCC2CC1C2(C)C
InChIInChI=1S/C15H21NO2/c1-4-18-14(17)11(9-16)7-10-5-6-12-8-13(10)15(12,2)3/h7,10,12-13H,4-6,8H2,1-3H3/b11-7-
InChIKeyAHMURUIVXKUDHR-XFFZJAGNSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-tert-butylcyclohexylidene)-2-cyanoacetate
CID 4599378
Ethyl (z)-3-((1r,5s)-6,6-dimethylbicyclo[3.1.1]-hept-2-en-2-yl)-2-cyanoacrylate
CID 169490532
Ethyl 2-cyano-3-(3,3-dimethylbicyclo(2.2.1)hept-2-yl)acrylate
CID 44150520
2-Cyano-3-(6,6-dimethylbicyclo(3.1.1)hept-2-yl)acrylic acid
CID 44152740
Ethyl 2-cyano-3-(6,6-dimethylbicyclo(3.1.1)hept-2-yl)acrylate
CID 44153680
ethyl (Z)-2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoate
CID 139594602
(Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
CID 139594988
Ethyl 2-cyano-3-(2-methyl-5-propan-2-ylcyclohexyl)prop-2-enoate
CID 53700136
Ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate
CID 54094154
ethyl (E)-2-cyano-4-cyclohexylpent-2-enoate
CID 118480941
ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate
CID 118487234
Ethyl 2-cyano-4-cyclohexylpenta-2-enoate
CID 123918932

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate (CID 139594154) is ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate is CCOC(=O)/C(C#N)=C\C1CCC2CC1C2(C)C.
What is the InChIKey of ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate?
The InChIKey is AHMURUIVXKUDHR-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-18-14(17)11(9-16)7-10-5-6-12-8-13(10)15(12,2)3/h7,10,12-13H,4-6,8H2,1-3H3/b11-7-.
What are the key properties of ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate is sourced from PubChem (CID 139594154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).