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

C13H17NO2 — CID 139594988

IUPAC(Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
SMILESCC1(C)C2CCC(/C=C(/C#N)C(=O)O)C1C2
InChIInChI=1S/C13H17NO2/c1-13(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)16/h5,8,10-11H,3-4,6H2,1-2H3,(H,15,16)/b9-5-
InChIKeyFVXWDDLIMBRDJT-UITAMQMPSA-N
MW219.28 g/mol
LogP2.59
Rot. Bonds2

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

(Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid (PubChem CID 139594988) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
PubChem CID139594988
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
SMILESCC1(C)C2CCC(/C=C(/C#N)C(=O)O)C1C2
InChIInChI=1S/C13H17NO2/c1-13(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)16/h5,8,10-11H,3-4,6H2,1-2H3,(H,15,16)/b9-5-
InChIKeyFVXWDDLIMBRDJT-UITAMQMPSA-N
XLogP2.59
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidenebicyclo[3.1.1]heptan-6-yl]pent-2-enoic acid
CID 11958248
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-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoate
CID 139594154
2-Cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid
CID 54529085
3-(1-Adamantyl)-2-cyanoprop-2-enoic acid
CID 67212795
2-Cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid
CID 67794881
(E)-3-[2-(cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid
CID 68856519
3-[2-(Cyanomethyl)-2-adamantyl]-2-methylprop-2-enoic acid
CID 68856523
2-Methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
CID 70465000
(E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid
CID 87311848
2-Methyl-3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
CID 118427588

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid (CID 139594988) is (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid is CC1(C)C2CCC(/C=C(/C#N)C(=O)O)C1C2.
What is the InChIKey of (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
The InChIKey is FVXWDDLIMBRDJT-UITAMQMPSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)16/h5,8,10-11H,3-4,6H2,1-2H3,(H,15,16)/b9-5-.
What are the key properties of (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
(Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid is sourced from PubChem (CID 139594988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).