ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate

C13H19NO3 — CID 7061468

IUPACethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=C[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C13H19NO3/c1-4-16-12(15)11(9-14)7-10-5-6-17-13(2,3)8-10/h7,10H,4-6,8H2,1-3H3/t10-/m1/s1
InChIKeyYDFKHOVFNWIXOF-SNVBAGLBSA-N
MW237.30 g/mol
LogP2.20
Rot. Bonds3

About ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate

ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate (PubChem CID 7061468) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate
PubChem CID7061468
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=C[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C13H19NO3/c1-4-16-12(15)11(9-14)7-10-5-6-17-13(2,3)8-10/h7,10H,4-6,8H2,1-3H3/t10-/m1/s1
InChIKeyYDFKHOVFNWIXOF-SNVBAGLBSA-N
XLogP2.20
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141188505
(1R)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 68935699
ethyl (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 68938411
ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate
CID 755431
2,2-dimethyloxane-4-carbonyl cyanide
CID 142887757
ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542
ethyl 2-cyano-4-cyclohexylpent-2-enoate
CID 123918932
ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate
CID 42507476
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate
CID 3443553

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate (CID 7061468) is ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate is CCOC(=O)C(C#N)=C[C@H]1CCOC(C)(C)C1.
What is the InChIKey of ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate?
The InChIKey is YDFKHOVFNWIXOF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-16-12(15)11(9-14)7-10-5-6-17-13(2,3)8-10/h7,10H,4-6,8H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate?
ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate is sourced from PubChem (CID 7061468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).