tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate

C29H55NO5 — CID 70941591

IUPACtert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C(/C)[C@H](O)[C@@H](COC1CCCCO1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H55NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-24(2)27(31)25(30-28(32)35-29(3,4)5)23-34-26-21-18-19-22-33-26/h20,25-27,31H,6-19,21-23H2,1-5H3,(H,30,32)/b24-20-/t25-,26?,27+/m1/s1
InChIKeyXRKJDWLWRGHBEU-DONOHMMMSA-N
MW497.76 g/mol
LogP7.43
Rot. Bonds18

About tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate

tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate (PubChem CID 70941591) has the molecular formula C29H55NO5 and a molecular weight of 497.76 g/mol. Its IUPAC name is tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate
PubChem CID70941591
Molecular FormulaC29H55NO5
Molecular Weight497.76 g/mol
Exact Mass497.41
IUPAC Nametert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C(/C)[C@H](O)[C@@H](COC1CCCCO1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H55NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-24(2)27(31)25(30-28(32)35-29(3,4)5)23-34-26-21-18-19-22-33-26/h20,25-27,31H,6-19,21-23H2,1-5H3,(H,30,32)/b24-20-/t25-,26?,27+/m1/s1
InChIKeyXRKJDWLWRGHBEU-DONOHMMMSA-N
XLogP7.43
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate (CID 70941591) is tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C(/C)[C@H](O)[C@@H](COC1CCCCO1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate?
The InChIKey is XRKJDWLWRGHBEU-DONOHMMMSA-N. The full InChI is InChI=1S/C29H55NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-24(2)27(31)25(30-28(32)35-29(3,4)5)23-34-26-21-18-19-22-33-26/h20,25-27,31H,6-19,21-23H2,1-5H3,(H,30,32)/b24-20-/t25-,26?,27+/m1/s1.
What are the key properties of tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate?
tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate has a molecular weight of 497.76 g/mol, XLogP of 7.43, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2R,3S)-3-hydroxy-4-methyl-1-(oxan-2-yloxy)octadec-4-en-2-yl]carbamate is sourced from PubChem (CID 70941591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).