[(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate

C18H19NO2 — CID 102172798

IUPAC[(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate
SMILESC=CCC(C#N)(CC=C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C18H19NO2/c1-3-12-18(15-19,13-4-2)17(20)21-14-8-11-16-9-6-5-7-10-16/h3-11H,1-2,12-14H2/b11-8+
InChIKeyCLTYPLLPRKDHGQ-DHZHZOJOSA-N
MW281.35 g/mol
LogP3.91
Rot. Bonds8

About [(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate

[(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate (PubChem CID 102172798) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate
PubChem CID102172798
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate
SMILESC=CCC(C#N)(CC=C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C18H19NO2/c1-3-12-18(15-19,13-4-2)17(20)21-14-8-11-16-9-6-5-7-10-16/h3-11H,1-2,12-14H2/b11-8+
InChIKeyCLTYPLLPRKDHGQ-DHZHZOJOSA-N
XLogP3.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
CID 25170861
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
3-phenylprop-2-enyl undec-10-enoate
CID 5058041
(E)-2-benzoyl-2-ethyl-5-phenylpent-4-enenitrile
CID 11150431
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 6614432
4-phenylbut-3-enoic acid;prop-2-enenitrile
CID 67360679
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate (CID 102172798) is [(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate is C=CCC(C#N)(CC=C)C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate?
The InChIKey is CLTYPLLPRKDHGQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H19NO2/c1-3-12-18(15-19,13-4-2)17(20)21-14-8-11-16-9-6-5-7-10-16/h3-11H,1-2,12-14H2/b11-8+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate?
[(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate has a molecular weight of 281.35 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 102172798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).