[(2R)-octan-2-yl] carbonofluoridate

C9H17FO2 — CID 135080787

IUPAC[(2R)-octan-2-yl] carbonofluoridate
SMILESCCCCCC[C@@H](C)OC(=O)F
InChIInChI=1S/C9H17FO2/c1-3-4-5-6-7-8(2)12-9(10)11/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyQHRGELKKSHTNEA-MRVPVSSYSA-N
MW176.23 g/mol
LogP3.45
Rot. Bonds6

About [(2R)-octan-2-yl] carbonofluoridate

[(2R)-octan-2-yl] carbonofluoridate (PubChem CID 135080787) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is [(2R)-octan-2-yl] carbonofluoridate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] carbonofluoridate
PubChem CID135080787
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name[(2R)-octan-2-yl] carbonofluoridate
SMILESCCCCCC[C@@H](C)OC(=O)F
InChIInChI=1S/C9H17FO2/c1-3-4-5-6-7-8(2)12-9(10)11/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyQHRGELKKSHTNEA-MRVPVSSYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl carbamate
CID 19093303
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] carbonofluoridate?
The IUPAC name of [(2R)-octan-2-yl] carbonofluoridate (CID 135080787) is [(2R)-octan-2-yl] carbonofluoridate.
What is the SMILES notation for [(2R)-octan-2-yl] carbonofluoridate?
The canonical SMILES for [(2R)-octan-2-yl] carbonofluoridate is CCCCCC[C@@H](C)OC(=O)F.
What is the InChIKey of [(2R)-octan-2-yl] carbonofluoridate?
The InChIKey is QHRGELKKSHTNEA-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-3-4-5-6-7-8(2)12-9(10)11/h8H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of [(2R)-octan-2-yl] carbonofluoridate?
[(2R)-octan-2-yl] carbonofluoridate has a molecular weight of 176.23 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] carbonofluoridate is sourced from PubChem (CID 135080787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).