tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate

C17H33NO4 — CID 88933419

IUPACtert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate
SMILESCCCCOC/C=C(\C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C17H33NO4/c1-7-8-10-21-11-9-13(2)15(14(3)12-19)18-16(20)22-17(4,5)6/h9,14-15,19H,7-8,10-12H2,1-6H3,(H,18,20)/b13-9+/t14-,15+/m0/s1
InChIKeyWTYCXVLNGCMXDO-WMHHWXMBSA-N
MW315.45 g/mol
LogP3.27
Rot. Bonds9

About tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate

tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate (PubChem CID 88933419) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate
PubChem CID88933419
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Nametert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate
SMILESCCCCOC/C=C(\C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C17H33NO4/c1-7-8-10-21-11-9-13(2)15(14(3)12-19)18-16(20)22-17(4,5)6/h9,14-15,19H,7-8,10-12H2,1-6H3,(H,18,20)/b13-9+/t14-,15+/m0/s1
InChIKeyWTYCXVLNGCMXDO-WMHHWXMBSA-N
XLogP3.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
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,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate (CID 88933419) is tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate is CCCCOC/C=C(\C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CO.
What is the InChIKey of tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate?
The InChIKey is WTYCXVLNGCMXDO-WMHHWXMBSA-N. The full InChI is InChI=1S/C17H33NO4/c1-7-8-10-21-11-9-13(2)15(14(3)12-19)18-16(20)22-17(4,5)6/h9,14-15,19H,7-8,10-12H2,1-6H3,(H,18,20)/b13-9+/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate?
tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate has a molecular weight of 315.45 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R,3S)-6-butoxy-1-hydroxy-2,4-dimethylhex-4-en-3-yl]carbamate is sourced from PubChem (CID 88933419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).