methyl N-hex-5-ynylcarbamate

C8H13NO2 — CID 103758218

IUPACmethyl N-hex-5-ynylcarbamate
SMILESC#CCCCCNC(=O)OC
InChIInChI=1S/C8H13NO2/c1-3-4-5-6-7-9-8(10)11-2/h1H,4-7H2,2H3,(H,9,10)
InChIKeyWDVDFCDHBOLHLL-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.15
Rot. Bonds4

About methyl N-hex-5-ynylcarbamate

methyl N-hex-5-ynylcarbamate (PubChem CID 103758218) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl N-hex-5-ynylcarbamate.

Molecular Properties

Compound Namemethyl N-hex-5-ynylcarbamate
PubChem CID103758218
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl N-hex-5-ynylcarbamate
SMILESC#CCCCCNC(=O)OC
InChIInChI=1S/C8H13NO2/c1-3-4-5-6-7-9-8(10)11-2/h1H,4-7H2,2H3,(H,9,10)
InChIKeyWDVDFCDHBOLHLL-UHFFFAOYSA-N
XLogP1.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
methyl N-[2-(hex-5-ynoylamino)ethyl]carbamate
CID 177307404
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate
CID 123603019
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
1-hex-5-ynyl-3-methylurea
CID 103757181
oct-7-ynylcarbamic acid
CID 174966346
4-(methoxycarbonylamino)butylcarbamic acid
CID 139823188
methyl N-[2-(prop-2-ynylamino)ethyl]carbamate
CID 89315240
2-bromo-N-hex-5-ynylpropanamide
CID 106211130
phenyl N-hex-5-ynylcarbamate
CID 103758023
methyl N-[12-(methylamino)dodecyl]carbamate
CID 158871093

Frequently Asked Questions

What is the IUPAC name of methyl N-hex-5-ynylcarbamate?
The IUPAC name of methyl N-hex-5-ynylcarbamate (CID 103758218) is methyl N-hex-5-ynylcarbamate.
What is the SMILES notation for methyl N-hex-5-ynylcarbamate?
The canonical SMILES for methyl N-hex-5-ynylcarbamate is C#CCCCCNC(=O)OC.
What is the InChIKey of methyl N-hex-5-ynylcarbamate?
The InChIKey is WDVDFCDHBOLHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-4-5-6-7-9-8(10)11-2/h1H,4-7H2,2H3,(H,9,10).
What are the key properties of methyl N-hex-5-ynylcarbamate?
methyl N-hex-5-ynylcarbamate has a molecular weight of 155.20 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-hex-5-ynylcarbamate is sourced from PubChem (CID 103758218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).