tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate

C14H27NO3 — CID 53248331

IUPACtert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-11(2)10-12(8-6-7-9-16)15-13(17)18-14(3,4)5/h6,8,11-12,16H,7,9-10H2,1-5H3,(H,15,17)/b8-6+/t12-/m1/s1
InChIKeyYVWLDAFEKOIGQK-WAFBPQNNSA-N
MW257.37 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate (PubChem CID 53248331) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate
PubChem CID53248331
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-11(2)10-12(8-6-7-9-16)15-13(17)18-14(3,4)5/h6,8,11-12,16H,7,9-10H2,1-5H3,(H,15,17)/b8-6+/t12-/m1/s1
InChIKeyYVWLDAFEKOIGQK-WAFBPQNNSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
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,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate (CID 53248331) is tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/CCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate?
The InChIKey is YVWLDAFEKOIGQK-WAFBPQNNSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11(2)10-12(8-6-7-9-16)15-13(17)18-14(3,4)5/h6,8,11-12,16H,7,9-10H2,1-5H3,(H,15,17)/b8-6+/t12-/m1/s1.
What are the key properties of tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate?
tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate has a molecular weight of 257.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-8-hydroxy-2-methyloct-5-en-4-yl]carbamate is sourced from PubChem (CID 53248331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).