tert-butyl N-(6-methylhept-4-ynyl)carbamate

C13H23NO2 — CID 155402013

IUPACtert-butyl N-(6-methylhept-4-ynyl)carbamate
SMILESCC(C)C#CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-11(2)9-7-6-8-10-14-12(15)16-13(3,4)5/h11H,6,8,10H2,1-5H3,(H,14,15)
InChIKeyJOMRXCUSVDZUJJ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl N-(6-methylhept-4-ynyl)carbamate

tert-butyl N-(6-methylhept-4-ynyl)carbamate (PubChem CID 155402013) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl N-(6-methylhept-4-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-methylhept-4-ynyl)carbamate
PubChem CID155402013
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl N-(6-methylhept-4-ynyl)carbamate
SMILESCC(C)C#CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-11(2)9-7-6-8-10-14-12(15)16-13(3,4)5/h11H,6,8,10H2,1-5H3,(H,14,15)
InChIKeyJOMRXCUSVDZUJJ-UHFFFAOYSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.95
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

tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[3-(2-methylpropylamino)propyl]carbamate
CID 59722489
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
CID 10868138

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-methylhept-4-ynyl)carbamate?
The IUPAC name of tert-butyl N-(6-methylhept-4-ynyl)carbamate (CID 155402013) is tert-butyl N-(6-methylhept-4-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-methylhept-4-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(6-methylhept-4-ynyl)carbamate is CC(C)C#CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-methylhept-4-ynyl)carbamate?
The InChIKey is JOMRXCUSVDZUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(2)9-7-6-8-10-14-12(15)16-13(3,4)5/h11H,6,8,10H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl N-(6-methylhept-4-ynyl)carbamate?
tert-butyl N-(6-methylhept-4-ynyl)carbamate has a molecular weight of 225.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-methylhept-4-ynyl)carbamate is sourced from PubChem (CID 155402013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).