tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate

C13H25NO2 — CID 129070906

IUPACtert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate
SMILESC=C(C)[C@@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)8-11(10(3)4)14-12(15)16-13(5,6)7/h9,11H,3,8H2,1-2,4-7H3,(H,14,15)/t11-/m1/s1
InChIKeyZHPCUIIIINMSPY-LLVKDONJSA-N
MW227.35 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate

tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate (PubChem CID 129070906) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate
PubChem CID129070906
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate
SMILESC=C(C)[C@@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)8-11(10(3)4)14-12(15)16-13(5,6)7/h9,11H,3,8H2,1-2,4-7H3,(H,14,15)/t11-/m1/s1
InChIKeyZHPCUIIIINMSPY-LLVKDONJSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate (CID 129070906) is tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate is C=C(C)[C@@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate?
The InChIKey is ZHPCUIIIINMSPY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)8-11(10(3)4)14-12(15)16-13(5,6)7/h9,11H,3,8H2,1-2,4-7H3,(H,14,15)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate?
tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate has a molecular weight of 227.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-2,5-dimethylhex-1-en-3-yl]carbamate is sourced from PubChem (CID 129070906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).