tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate

C25H49NO3 — CID 171905986

IUPACtert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H49NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)22(2)26-24(28)29-25(3,4)5/h20-23,27H,6-19H2,1-5H3,(H,26,28)/b21-20+/t22-,23-/m0/s1
InChIKeyWJRNKLKFSZOTMG-WCNQONJBSA-N
MW411.67 g/mol
LogP7.30
Rot. Bonds17

About tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate (PubChem CID 171905986) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate
PubChem CID171905986
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Nametert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H49NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)22(2)26-24(28)29-25(3,4)5/h20-23,27H,6-19H2,1-5H3,(H,26,28)/b21-20+/t22-,23-/m0/s1
InChIKeyWJRNKLKFSZOTMG-WCNQONJBSA-N
XLogP7.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate (CID 171905986) is tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate is CCCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate?
The InChIKey is WJRNKLKFSZOTMG-WCNQONJBSA-N. The full InChI is InChI=1S/C25H49NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)22(2)26-24(28)29-25(3,4)5/h20-23,27H,6-19H2,1-5H3,(H,26,28)/b21-20+/t22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate has a molecular weight of 411.67 g/mol, XLogP of 7.30, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3S)-3-hydroxyicos-4-en-2-yl]carbamate is sourced from PubChem (CID 171905986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).