ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate

C13H17NO3 — CID 54610622

IUPACethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\C1(C)CCC(C)=CO1
InChIInChI=1S/C13H17NO3/c1-4-16-12(15)11(8-14)7-13(3)6-5-10(2)9-17-13/h7,9H,4-6H2,1-3H3/b11-7-
InChIKeySLWMQBCRIDZYCI-XFFZJAGNSA-N
MW235.28 g/mol
LogP2.47
Rot. Bonds3

About ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate

ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate (PubChem CID 54610622) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate
PubChem CID54610622
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\C1(C)CCC(C)=CO1
InChIInChI=1S/C13H17NO3/c1-4-16-12(15)11(8-14)7-13(3)6-5-10(2)9-17-13/h7,9H,4-6H2,1-3H3/b11-7-
InChIKeySLWMQBCRIDZYCI-XFFZJAGNSA-N
XLogP2.47
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate (CID 54610622) is ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C\C1(C)CCC(C)=CO1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate?
The InChIKey is SLWMQBCRIDZYCI-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-16-12(15)11(8-14)7-13(3)6-5-10(2)9-17-13/h7,9H,4-6H2,1-3H3/b11-7-.
What are the key properties of ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)prop-2-enoate is sourced from PubChem (CID 54610622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).