tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid

C25H49NO5 — CID 88898121

IUPACtert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCOC)[C@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C25H49NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31-21-30-5)22(20-27)26(24(28)29)25(2,3)4/h18-19,22-23,27H,6-17,20-21H2,1-5H3,(H,28,29)/b19-18+/t22-,23+/m0/s1
InChIKeyXCVXBUOWQATVMZ-QFWQFVLDSA-N
MW443.67 g/mol
LogP6.37
Rot. Bonds19

About tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid

tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid (PubChem CID 88898121) has the molecular formula C25H49NO5 and a molecular weight of 443.67 g/mol. Its IUPAC name is tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid
PubChem CID88898121
Molecular FormulaC25H49NO5
Molecular Weight443.67 g/mol
Exact Mass443.36
IUPAC Nametert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCOC)[C@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C25H49NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31-21-30-5)22(20-27)26(24(28)29)25(2,3)4/h18-19,22-23,27H,6-17,20-21H2,1-5H3,(H,28,29)/b19-18+/t22-,23+/m0/s1
InChIKeyXCVXBUOWQATVMZ-QFWQFVLDSA-N
XLogP6.37
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid (CID 88898121) is tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid is CCCCCCCCCCCCC/C=C/[C@@H](OCOC)[C@H](CO)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid?
The InChIKey is XCVXBUOWQATVMZ-QFWQFVLDSA-N. The full InChI is InChI=1S/C25H49NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31-21-30-5)22(20-27)26(24(28)29)25(2,3)4/h18-19,22-23,27H,6-17,20-21H2,1-5H3,(H,28,29)/b19-18+/t22-,23+/m0/s1.
What are the key properties of tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid?
tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid has a molecular weight of 443.67 g/mol, XLogP of 6.37, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid is sourced from PubChem (CID 88898121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).