tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate

C23H45NO3 — CID 10620006

IUPACtert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/C[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-25)24-22(26)27-23(2,3)4/h17-18,21,25H,5-16,19-20H2,1-4H3,(H,24,26)/b18-17+/t21-/m1/s1
InChIKeyAJIQHNFWXLLJEI-RURFIKTLSA-N
MW383.62 g/mol
LogP6.52
Rot. Bonds16

About tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate

tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate (PubChem CID 10620006) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate
PubChem CID10620006
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Nametert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/C[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-25)24-22(26)27-23(2,3)4/h17-18,21,25H,5-16,19-20H2,1-4H3,(H,24,26)/b18-17+/t21-/m1/s1
InChIKeyAJIQHNFWXLLJEI-RURFIKTLSA-N
XLogP6.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.52
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,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate (CID 10620006) is tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C/C[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate?
The InChIKey is AJIQHNFWXLLJEI-RURFIKTLSA-N. The full InChI is InChI=1S/C23H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-25)24-22(26)27-23(2,3)4/h17-18,21,25H,5-16,19-20H2,1-4H3,(H,24,26)/b18-17+/t21-/m1/s1.
What are the key properties of tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate?
tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate has a molecular weight of 383.62 g/mol, XLogP of 6.52, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R)-1-hydroxyoctadec-4-en-2-yl]carbamate is sourced from PubChem (CID 10620006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).