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

C22H43NO3 — CID 171905975

IUPACtert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H43NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)19(2)23-21(25)26-22(3,4)5/h17-20,24H,6-16H2,1-5H3,(H,23,25)/b18-17+/t19-,20-/m0/s1
InChIKeyXLTCPSKIZWPBFO-ANFJZGCSSA-N
MW369.59 g/mol
LogP6.13
Rot. Bonds14

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

tert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate (PubChem CID 171905975) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate
PubChem CID171905975
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Nametert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H43NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)19(2)23-21(25)26-22(3,4)5/h17-20,24H,6-16H2,1-5H3,(H,23,25)/b18-17+/t19-,20-/m0/s1
InChIKeyXLTCPSKIZWPBFO-ANFJZGCSSA-N
XLogP6.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 56.13
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-hydroxyheptadec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate (CID 171905975) is tert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate is CCCCCCCCCCCC/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-hydroxyheptadec-4-en-2-yl]carbamate?
The InChIKey is XLTCPSKIZWPBFO-ANFJZGCSSA-N. The full InChI is InChI=1S/C22H43NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)19(2)23-21(25)26-22(3,4)5/h17-20,24H,6-16H2,1-5H3,(H,23,25)/b18-17+/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]carbamate has a molecular weight of 369.59 g/mol, XLogP of 6.13, 14 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-hydroxyheptadec-4-en-2-yl]carbamate is sourced from PubChem (CID 171905975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).