tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate

C14H27NO3 — CID 21032361

IUPACtert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate
SMILESC/C(=C\C(C(C)C)N(C)C(=O)OC(C)(C)C)CO
InChIInChI=1S/C14H27NO3/c1-10(2)12(8-11(3)9-16)15(7)13(17)18-14(4,5)6/h8,10,12,16H,9H2,1-7H3/b11-8+
InChIKeyWADGBTKRDWTBIK-DHZHZOJOSA-N
MW257.37 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate

tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate (PubChem CID 21032361) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate
PubChem CID21032361
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate
SMILESC/C(=C\C(C(C)C)N(C)C(=O)OC(C)(C)C)CO
InChIInChI=1S/C14H27NO3/c1-10(2)12(8-11(3)9-16)15(7)13(17)18-14(4,5)6/h8,10,12,16H,9H2,1-7H3/b11-8+
InChIKeyWADGBTKRDWTBIK-DHZHZOJOSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate (CID 21032361) is tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate is C/C(=C\C(C(C)C)N(C)C(=O)OC(C)(C)C)CO.
What is the InChIKey of tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate?
The InChIKey is WADGBTKRDWTBIK-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H27NO3/c1-10(2)12(8-11(3)9-16)15(7)13(17)18-14(4,5)6/h8,10,12,16H,9H2,1-7H3/b11-8+.
What are the key properties of tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate?
tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate has a molecular weight of 257.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate is sourced from PubChem (CID 21032361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).