cyclooctyne;ethylcarbamic acid

C11H19NO2 — CID 174189369

IUPACcyclooctyne;ethylcarbamic acid
SMILESC1#CCCCCCC1.CCNC(=O)O
InChIInChI=1S/C8H12.C3H7NO2/c1-2-4-6-8-7-5-3-1;1-2-4-3(5)6/h1-6H2;4H,2H2,1H3,(H,5,6)
InChIKeyBPVVKDAMZAEVHT-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.62
Rot. Bonds1

About cyclooctyne;ethylcarbamic acid

cyclooctyne;ethylcarbamic acid (PubChem CID 174189369) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is cyclooctyne;ethylcarbamic acid.

Molecular Properties

Compound Namecyclooctyne;ethylcarbamic acid
PubChem CID174189369
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namecyclooctyne;ethylcarbamic acid
SMILESC1#CCCCCCC1.CCNC(=O)O
InChIInChI=1S/C8H12.C3H7NO2/c1-2-4-6-8-7-5-3-1;1-2-4-3(5)6/h1-6H2;4H,2H2,1H3,(H,5,6)
InChIKeyBPVVKDAMZAEVHT-UHFFFAOYSA-N
XLogP2.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclohexane;ethylcarbamic acid
CID 175403786
ethylcarbamic acid;yttrium
CID 147921444
ethylcarbamic acid;molecular hydrogen
CID 142924584
cyclooctyne;cyclopropane
CID 175311188
cyclooctyne;2-methylbutane
CID 167614377
carbonic acid;cyclohexane;propane
CID 175056735
2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide
CID 166927418
2-oxobutylcarbamic acid
CID 87278919
cyclohexane;ethane;propanoic acid
CID 143012181
cyclononyne;cyclooctyne;bis(2-methylpropane)
CID 164956370
2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 123981606
2-azidoethanamine;ethylcarbamic acid
CID 174202846

Frequently Asked Questions

What is the IUPAC name of cyclooctyne;ethylcarbamic acid?
The IUPAC name of cyclooctyne;ethylcarbamic acid (CID 174189369) is cyclooctyne;ethylcarbamic acid.
What is the SMILES notation for cyclooctyne;ethylcarbamic acid?
The canonical SMILES for cyclooctyne;ethylcarbamic acid is C1#CCCCCCC1.CCNC(=O)O.
What is the InChIKey of cyclooctyne;ethylcarbamic acid?
The InChIKey is BPVVKDAMZAEVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.C3H7NO2/c1-2-4-6-8-7-5-3-1;1-2-4-3(5)6/h1-6H2;4H,2H2,1H3,(H,5,6).
What are the key properties of cyclooctyne;ethylcarbamic acid?
cyclooctyne;ethylcarbamic acid has a molecular weight of 197.28 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyne;ethylcarbamic acid is sourced from PubChem (CID 174189369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).