tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate

C23H45NO4 — CID 12993000

IUPACtert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)28-23(2,3)4/h17-18,20-21,25-26H,5-16,19H2,1-4H3,(H,24,27)/b18-17+/t20-,21-/m0/s1
InChIKeyUMUDVBSIURBUGW-COQVAWENSA-N
MW399.62 g/mol
LogP5.49
Rot. Bonds16

About tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate (PubChem CID 12993000) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate
PubChem CID12993000
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Nametert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)28-23(2,3)4/h17-18,20-21,25-26H,5-16,19H2,1-4H3,(H,24,27)/b18-17+/t20-,21-/m0/s1
InChIKeyUMUDVBSIURBUGW-COQVAWENSA-N
XLogP5.49
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate (CID 12993000) is tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate?
The InChIKey is UMUDVBSIURBUGW-COQVAWENSA-N. The full InChI is InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)28-23(2,3)4/h17-18,20-21,25-26H,5-16,19H2,1-4H3,(H,24,27)/b18-17+/t20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate has a molecular weight of 399.62 g/mol, XLogP of 5.49, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate is sourced from PubChem (CID 12993000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).