tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate

C13H24BrNO2 — CID 59906728

IUPACtert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate
SMILESCC(C)(C/C=C\CCBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24BrNO2/c1-12(2,3)17-11(16)15-13(4,5)9-7-6-8-10-14/h6-7H,8-10H2,1-5H3,(H,15,16)/b7-6-
InChIKeyCYQZQNZGNJOMTD-SREVYHEPSA-N
MW306.24 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate

tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate (PubChem CID 59906728) has the molecular formula C13H24BrNO2 and a molecular weight of 306.24 g/mol. Its IUPAC name is tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate
PubChem CID59906728
Molecular FormulaC13H24BrNO2
Molecular Weight306.24 g/mol
Exact Mass305.10
IUPAC Nametert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate
SMILESCC(C)(C/C=C\CCBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24BrNO2/c1-12(2,3)17-11(16)15-13(4,5)9-7-6-8-10-14/h6-7H,8-10H2,1-5H3,(H,15,16)/b7-6-
InChIKeyCYQZQNZGNJOMTD-SREVYHEPSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-7-bromo-2-methylhept-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate (CID 59906728) is tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate is CC(C)(C/C=C\CCBr)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate?
The InChIKey is CYQZQNZGNJOMTD-SREVYHEPSA-N. The full InChI is InChI=1S/C13H24BrNO2/c1-12(2,3)17-11(16)15-13(4,5)9-7-6-8-10-14/h6-7H,8-10H2,1-5H3,(H,15,16)/b7-6-.
What are the key properties of tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate?
tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate has a molecular weight of 306.24 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-7-bromo-2-methylhept-4-en-2-yl]carbamate is sourced from PubChem (CID 59906728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).