hex-5-en-1-yn-3-yl N-tert-butylcarbamate

C11H17NO2 — CID 174687513

IUPAChex-5-en-1-yn-3-yl N-tert-butylcarbamate
SMILESC#CC(CC=C)OC(=O)NC(C)(C)C
InChIInChI=1S/C11H17NO2/c1-6-8-9(7-2)14-10(13)12-11(3,4)5/h2,6,9H,1,8H2,3-5H3,(H,12,13)
InChIKeyRXXAFNFIFICCEQ-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.09
Rot. Bonds3

About hex-5-en-1-yn-3-yl N-tert-butylcarbamate

hex-5-en-1-yn-3-yl N-tert-butylcarbamate (PubChem CID 174687513) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is hex-5-en-1-yn-3-yl N-tert-butylcarbamate.

Molecular Properties

Compound Namehex-5-en-1-yn-3-yl N-tert-butylcarbamate
PubChem CID174687513
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namehex-5-en-1-yn-3-yl N-tert-butylcarbamate
SMILESC#CC(CC=C)OC(=O)NC(C)(C)C
InChIInChI=1S/C11H17NO2/c1-6-8-9(7-2)14-10(13)12-11(3,4)5/h2,6,9H,1,8H2,3-5H3,(H,12,13)
InChIKeyRXXAFNFIFICCEQ-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-but-3-yn-2-yl] N-tert-butylcarbamate
CID 142798717
(1-cyano-2-cyclopropylethyl) N-tert-butylcarbamate
CID 142794437
(4R)-4-methoxyhex-1-en-5-yne
CID 10796716
[(3S,4S)-4-methylocta-1,7-dien-3-yl] N-tert-butylcarbamate
CID 140541177
[(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate
CID 142770714
[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate
CID 174997631
[(2S)-1-hydroxy-3-methylbutan-2-yl] N-tert-butylcarbamate
CID 174937493
1-cyanobut-3-enyl acetate
CID 73018161
N-tert-butyl-2-(cyclopentylmethyl)pent-4-enamide
CID 20790222
6-hydroxyhexan-3-yl N-tert-butylcarbamate
CID 87693864
(2-amino-2-cyanopropyl) N-tert-butylcarbamate
CID 177248875
pyrrolidin-1-yl N-tert-butylcarbamate
CID 23289140

Frequently Asked Questions

What is the IUPAC name of hex-5-en-1-yn-3-yl N-tert-butylcarbamate?
The IUPAC name of hex-5-en-1-yn-3-yl N-tert-butylcarbamate (CID 174687513) is hex-5-en-1-yn-3-yl N-tert-butylcarbamate.
What is the SMILES notation for hex-5-en-1-yn-3-yl N-tert-butylcarbamate?
The canonical SMILES for hex-5-en-1-yn-3-yl N-tert-butylcarbamate is C#CC(CC=C)OC(=O)NC(C)(C)C.
What is the InChIKey of hex-5-en-1-yn-3-yl N-tert-butylcarbamate?
The InChIKey is RXXAFNFIFICCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-6-8-9(7-2)14-10(13)12-11(3,4)5/h2,6,9H,1,8H2,3-5H3,(H,12,13).
What are the key properties of hex-5-en-1-yn-3-yl N-tert-butylcarbamate?
hex-5-en-1-yn-3-yl N-tert-butylcarbamate has a molecular weight of 195.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-1-yn-3-yl N-tert-butylcarbamate is sourced from PubChem (CID 174687513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).