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

C23H45NO3 — CID 71733488

IUPACtert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)20(2)24-22(26)27-23(3,4)5/h18-21,25H,6-17H2,1-5H3,(H,24,26)/b19-18+/t20-,21-/m0/s1
InChIKeyLKGYLSOPGCKVJY-MCOWFGJHSA-N
MW383.62 g/mol
LogP6.52
Rot. Bonds15

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

tert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate (PubChem CID 71733488) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate
PubChem CID71733488
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Nametert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)20(2)24-22(26)27-23(3,4)5/h18-21,25H,6-17H2,1-5H3,(H,24,26)/b19-18+/t20-,21-/m0/s1
InChIKeyLKGYLSOPGCKVJY-MCOWFGJHSA-N
XLogP6.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
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,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate (CID 71733488) is tert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/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-hydroxyoctadec-4-en-2-yl]carbamate?
The InChIKey is LKGYLSOPGCKVJY-MCOWFGJHSA-N. The full InChI is InChI=1S/C23H45NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)20(2)24-22(26)27-23(3,4)5/h18-21,25H,6-17H2,1-5H3,(H,24,26)/b19-18+/t20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]carbamate has a molecular weight of 383.62 g/mol, XLogP of 6.52, 15 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-hydroxyoctadec-4-en-2-yl]carbamate is sourced from PubChem (CID 71733488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).