tert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate

C13H25NO2 — CID 162716255

IUPACtert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate
SMILESCC/C=C\[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO2/c1-7-8-9-11(10(2)3)14-12(15)16-13(4,5)6/h8-11H,7H2,1-6H3,(H,14,15)/b9-8-/t11-/m1/s1
InChIKeyWLHANKGWKMZGRY-TYBABMIJSA-N
MW227.35 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate

tert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate (PubChem CID 162716255) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate
PubChem CID162716255
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate
SMILESCC/C=C\[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO2/c1-7-8-9-11(10(2)3)14-12(15)16-13(4,5)6/h8-11H,7H2,1-6H3,(H,14,15)/b9-8-/t11-/m1/s1
InChIKeyWLHANKGWKMZGRY-TYBABMIJSA-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-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate (CID 162716255) is tert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate is CC/C=C\[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate?
The InChIKey is WLHANKGWKMZGRY-TYBABMIJSA-N. The full InChI is InChI=1S/C13H25NO2/c1-7-8-9-11(10(2)3)14-12(15)16-13(4,5)6/h8-11H,7H2,1-6H3,(H,14,15)/b9-8-/t11-/m1/s1.
What are the key properties of tert-butyl N-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate?
tert-butyl N-[(Z,3S)-2-methylhept-4-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-[(Z,3S)-2-methylhept-4-en-3-yl]carbamate is sourced from PubChem (CID 162716255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).