tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate

C18H23NO2 — CID 14395674

IUPACtert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/C=C/C=C/c1ccccc1
InChIInChI=1S/C18H23NO2/c1-18(2,3)21-17(20)19-15-11-6-4-5-8-12-16-13-9-7-10-14-16/h4-14H,15H2,1-3H3,(H,19,20)/b5-4+,11-6+,12-8+
InChIKeyRDEOUGGZSKKLKK-SKCHQZFPSA-N
MW285.39 g/mol
LogP4.34
Rot. Bonds5

About tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate

tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate (PubChem CID 14395674) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate
PubChem CID14395674
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nametert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/C=C/C=C/c1ccccc1
InChIInChI=1S/C18H23NO2/c1-18(2,3)21-17(20)19-15-11-6-4-5-8-12-16-13-9-7-10-14-16/h4-14H,15H2,1-3H3,(H,19,20)/b5-4+,11-6+,12-8+
InChIKeyRDEOUGGZSKKLKK-SKCHQZFPSA-N
XLogP4.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate?
The IUPAC name of tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate (CID 14395674) is tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate is CC(C)(C)OC(=O)NC/C=C/C=C/C=C/c1ccccc1.
What is the InChIKey of tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate?
The InChIKey is RDEOUGGZSKKLKK-SKCHQZFPSA-N. The full InChI is InChI=1S/C18H23NO2/c1-18(2,3)21-17(20)19-15-11-6-4-5-8-12-16-13-9-7-10-14-16/h4-14H,15H2,1-3H3,(H,19,20)/b5-4+,11-6+,12-8+.
What are the key properties of tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate?
tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate has a molecular weight of 285.39 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate is sourced from PubChem (CID 14395674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).