tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate

C17H23NO3 — CID 87420239

IUPACtert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C=O)/C=C/Cc1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-12-15(13-19)11-7-10-14-8-5-4-6-9-14/h4-9,11,13,15H,10,12H2,1-3H3,(H,18,20)/b11-7+
InChIKeyOWQLNXFQTOABQI-YRNVUSSQSA-N
MW289.38 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate

tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate (PubChem CID 87420239) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate
PubChem CID87420239
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C=O)/C=C/Cc1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-12-15(13-19)11-7-10-14-8-5-4-6-9-14/h4-9,11,13,15H,10,12H2,1-3H3,(H,18,20)/b11-7+
InChIKeyOWQLNXFQTOABQI-YRNVUSSQSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate (CID 87420239) is tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate is CC(C)(C)OC(=O)NCC(C=O)/C=C/Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate?
The InChIKey is OWQLNXFQTOABQI-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-12-15(13-19)11-7-10-14-8-5-4-6-9-14/h4-9,11,13,15H,10,12H2,1-3H3,(H,18,20)/b11-7+.
What are the key properties of tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate?
tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-formyl-5-phenylpent-3-enyl]carbamate is sourced from PubChem (CID 87420239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).