2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate

C13H13NO3 — CID 129252709

IUPAC2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
SMILESCc1cc(O)ccc1/C=C/C(=O)OCCC#N
InChIInChI=1S/C13H13NO3/c1-10-9-12(15)5-3-11(10)4-6-13(16)17-8-2-7-14/h3-6,9,15H,2,8H2,1H3/b6-4+
InChIKeyLQSSHPVBDATYMJ-GQCTYLIASA-N
MW231.25 g/mol
LogP2.17
Rot. Bonds4

About 2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate

2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate (PubChem CID 129252709) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
PubChem CID129252709
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
SMILESCc1cc(O)ccc1/C=C/C(=O)OCCC#N
InChIInChI=1S/C13H13NO3/c1-10-9-12(15)5-3-11(10)4-6-13(16)17-8-2-7-14/h3-6,9,15H,2,8H2,1H3/b6-4+
InChIKeyLQSSHPVBDATYMJ-GQCTYLIASA-N
XLogP2.17
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 130431542
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307223
3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile
CID 155479657
2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 102321719
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 8559782
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate?
The IUPAC name of 2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate (CID 129252709) is 2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate.
What is the SMILES notation for 2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate?
The canonical SMILES for 2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate is Cc1cc(O)ccc1/C=C/C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate?
The InChIKey is LQSSHPVBDATYMJ-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13NO3/c1-10-9-12(15)5-3-11(10)4-6-13(16)17-8-2-7-14/h3-6,9,15H,2,8H2,1H3/b6-4+.
What are the key properties of 2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate?
2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 129252709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).