octan-2-yl 2-(prop-2-ynylamino)acetate

C13H23NO2 — CID 79272987

IUPACoctan-2-yl 2-(prop-2-ynylamino)acetate
SMILESC#CCNCC(=O)OC(C)CCCCCC
InChIInChI=1S/C13H23NO2/c1-4-6-7-8-9-12(3)16-13(15)11-14-10-5-2/h2,12,14H,4,6-11H2,1,3H3
InChIKeyRQOLBDDOPOHMCB-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.11
Rot. Bonds9

About octan-2-yl 2-(prop-2-ynylamino)acetate

octan-2-yl 2-(prop-2-ynylamino)acetate (PubChem CID 79272987) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is octan-2-yl 2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Nameoctan-2-yl 2-(prop-2-ynylamino)acetate
PubChem CID79272987
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameoctan-2-yl 2-(prop-2-ynylamino)acetate
SMILESC#CCNCC(=O)OC(C)CCCCCC
InChIInChI=1S/C13H23NO2/c1-4-6-7-8-9-12(3)16-13(15)11-14-10-5-2/h2,12,14H,4,6-11H2,1,3H3
InChIKeyRQOLBDDOPOHMCB-UHFFFAOYSA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(2-oxo-2-tetradecan-2-yloxyethyl)amino]acetate
CID 23266850
octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate
CID 107436983
tridecan-2-yl 2-formamidoacetate
CID 76594869
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
[(2S)-octan-2-yl] prop-2-ynoate
CID 101121268
heptadecan-2-yl tetradecanoate
CID 54293612
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-(prop-2-ynylamino)acetate?
The IUPAC name of octan-2-yl 2-(prop-2-ynylamino)acetate (CID 79272987) is octan-2-yl 2-(prop-2-ynylamino)acetate.
What is the SMILES notation for octan-2-yl 2-(prop-2-ynylamino)acetate?
The canonical SMILES for octan-2-yl 2-(prop-2-ynylamino)acetate is C#CCNCC(=O)OC(C)CCCCCC.
What is the InChIKey of octan-2-yl 2-(prop-2-ynylamino)acetate?
The InChIKey is RQOLBDDOPOHMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-6-7-8-9-12(3)16-13(15)11-14-10-5-2/h2,12,14H,4,6-11H2,1,3H3.
What are the key properties of octan-2-yl 2-(prop-2-ynylamino)acetate?
octan-2-yl 2-(prop-2-ynylamino)acetate has a molecular weight of 225.33 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 79272987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).