tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate

C13H20ClNO2 — CID 123784488

IUPACtert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate
SMILESC=C(CNC(=O)OC(C)(C)C)C(=C)C(Cl)=CC
InChIInChI=1S/C13H20ClNO2/c1-7-11(14)10(3)9(2)8-15-12(16)17-13(4,5)6/h7H,2-3,8H2,1,4-6H3,(H,15,16)
InChIKeyANCMIHOMDYYHLE-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate

tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate (PubChem CID 123784488) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate
PubChem CID123784488
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Nametert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate
SMILESC=C(CNC(=O)OC(C)(C)C)C(=C)C(Cl)=CC
InChIInChI=1S/C13H20ClNO2/c1-7-11(14)10(3)9(2)8-15-12(16)17-13(4,5)6/h7H,2-3,8H2,1,4-6H3,(H,15,16)
InChIKeyANCMIHOMDYYHLE-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-amino-2-oxoethyl)carbamate;ethane;prop-1-ene
CID 144701048
tert-butyl N-[2-(methyliminomethyl)prop-2-enyl]carbamate
CID 170011112
tert-butyl N-[3-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]carbamate
CID 89001171
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
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(2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 140966749
2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 162625001
tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
CID 153388228
cesium 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23698633
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
1-[tert-butyl(dimethyl)silyl]but-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
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tert-butyl N-(2-methylbuta-2,3-dienyl)carbamate
CID 167104188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate?
The IUPAC name of tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate (CID 123784488) is tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate?
The canonical SMILES for tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate is C=C(CNC(=O)OC(C)(C)C)C(=C)C(Cl)=CC.
What is the InChIKey of tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate?
The InChIKey is ANCMIHOMDYYHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-7-11(14)10(3)9(2)8-15-12(16)17-13(4,5)6/h7H,2-3,8H2,1,4-6H3,(H,15,16).
What are the key properties of tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate?
tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate has a molecular weight of 257.76 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate is sourced from PubChem (CID 123784488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).