[(2S)-octan-2-yl] prop-2-ynoate

C11H18O2 — CID 101121268

IUPAC[(2S)-octan-2-yl] prop-2-ynoate
SMILESC#CC(=O)O[C@@H](C)CCCCCC
InChIInChI=1S/C11H18O2/c1-4-6-7-8-9-10(3)13-11(12)5-2/h2,10H,4,6-9H2,1,3H3/t10-/m0/s1
InChIKeyRHHOLLNCXVFDIN-JTQLQIEISA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds6

About [(2S)-octan-2-yl] prop-2-ynoate

[(2S)-octan-2-yl] prop-2-ynoate (PubChem CID 101121268) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(2S)-octan-2-yl] prop-2-ynoate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] prop-2-ynoate
PubChem CID101121268
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(2S)-octan-2-yl] prop-2-ynoate
SMILESC#CC(=O)O[C@@H](C)CCCCCC
InChIInChI=1S/C11H18O2/c1-4-6-7-8-9-10(3)13-11(12)5-2/h2,10H,4,6-9H2,1,3H3/t10-/m0/s1
InChIKeyRHHOLLNCXVFDIN-JTQLQIEISA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
hexadecan-2-yl propanoate
CID 154494346
dodecan-2-yl carbamate
CID 87166225
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl carbamate
CID 19093303
octan-2-yl 2-(prop-2-ynylamino)acetate
CID 79272987
nonan-2-yl butanoate
CID 551252
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] prop-2-ynoate?
The IUPAC name of [(2S)-octan-2-yl] prop-2-ynoate (CID 101121268) is [(2S)-octan-2-yl] prop-2-ynoate.
What is the SMILES notation for [(2S)-octan-2-yl] prop-2-ynoate?
The canonical SMILES for [(2S)-octan-2-yl] prop-2-ynoate is C#CC(=O)O[C@@H](C)CCCCCC.
What is the InChIKey of [(2S)-octan-2-yl] prop-2-ynoate?
The InChIKey is RHHOLLNCXVFDIN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18O2/c1-4-6-7-8-9-10(3)13-11(12)5-2/h2,10H,4,6-9H2,1,3H3/t10-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] prop-2-ynoate?
[(2S)-octan-2-yl] prop-2-ynoate has a molecular weight of 182.26 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] prop-2-ynoate is sourced from PubChem (CID 101121268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).