benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate

C19H21NO5 — CID 68674346

IUPACbenzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate
SMILESC=C(CC=CC#N)C(=O)OCc1ccccc1.C=CC(=O)OCCO
InChIInChI=1S/C14H13NO2.C5H8O3/c1-12(7-5-6-10-15)14(16)17-11-13-8-3-2-4-9-13;1-2-5(7)8-4-3-6/h2-6,8-9H,1,7,11H2;2,6H,1,3-4H2
InChIKeyUDTVEOQYVGDLBT-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.46
Rot. Bonds8

About benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate

benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate (PubChem CID 68674346) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate.

Molecular Properties

Compound Namebenzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate
PubChem CID68674346
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namebenzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate
SMILESC=C(CC=CC#N)C(=O)OCc1ccccc1.C=CC(=O)OCCO
InChIInChI=1S/C14H13NO2.C5H8O3/c1-12(7-5-6-10-15)14(16)17-11-13-8-3-2-4-9-13;1-2-5(7)8-4-3-6/h2-6,8-9H,1,7,11H2;2,6H,1,3-4H2
InChIKeyUDTVEOQYVGDLBT-UHFFFAOYSA-N
XLogP2.46
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid
CID 175541884
ethylbenzene;2-hydroxyethyl prop-2-enoate;propyl 2-methylprop-2-enoate
CID 123212080
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl 2-hydroxyethyl carbonate
CID 139815197
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
(E)-5-oxo-5-phenylpent-2-enenitrile
CID 15568412
methyl 5-cyano-2-methylidenepent-4-enoate
CID 54328046

Frequently Asked Questions

What is the IUPAC name of benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate?
The IUPAC name of benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate (CID 68674346) is benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate.
What is the SMILES notation for benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate?
The canonical SMILES for benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate is C=C(CC=CC#N)C(=O)OCc1ccccc1.C=CC(=O)OCCO.
What is the InChIKey of benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate?
The InChIKey is UDTVEOQYVGDLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2.C5H8O3/c1-12(7-5-6-10-15)14(16)17-11-13-8-3-2-4-9-13;1-2-5(7)8-4-3-6/h2-6,8-9H,1,7,11H2;2,6H,1,3-4H2.
What are the key properties of benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate?
benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate has a molecular weight of 343.38 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-cyano-2-methylidenepent-4-enoate;2-hydroxyethyl prop-2-enoate is sourced from PubChem (CID 68674346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).