(3-hydroxy-2-methylpropyl) carbonofluoridate

C5H9FO3 — CID 167193350

IUPAC(3-hydroxy-2-methylpropyl) carbonofluoridate
SMILESCC(CO)COC(=O)F
InChIInChI=1S/C5H9FO3/c1-4(2-7)3-9-5(6)8/h4,7H,2-3H2,1H3
InChIKeyUGVMPINZJGFHFF-UHFFFAOYSA-N
MW136.12 g/mol
LogP0.72
Rot. Bonds3

About (3-hydroxy-2-methylpropyl) carbonofluoridate

(3-hydroxy-2-methylpropyl) carbonofluoridate (PubChem CID 167193350) has the molecular formula C5H9FO3 and a molecular weight of 136.12 g/mol. Its IUPAC name is (3-hydroxy-2-methylpropyl) carbonofluoridate.

Molecular Properties

Compound Name(3-hydroxy-2-methylpropyl) carbonofluoridate
PubChem CID167193350
Molecular FormulaC5H9FO3
Molecular Weight136.12 g/mol
Exact Mass136.05
IUPAC Name(3-hydroxy-2-methylpropyl) carbonofluoridate
SMILESCC(CO)COC(=O)F
InChIInChI=1S/C5H9FO3/c1-4(2-7)3-9-5(6)8/h4,7H,2-3H2,1H3
InChIKeyUGVMPINZJGFHFF-UHFFFAOYSA-N
XLogP0.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.12
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-2-methylpropyl formate
CID 53839365
2-(Fluoromethyl)-3-methoxypropan-1-ol
CID 59156405
(3-Methoxy-2-methylpropyl) carbonofluoridate
CID 59592539
(3-Hydroxy-2-methylpropyl) 2-fluoroacetate
CID 90991190
(2S)-2-fluoro-3-(2-methylpropoxy)propan-1-ol
CID 156570689
2-Fluoro-3-(2-methylpropoxy)propan-1-ol
CID 156570703
Carbonic acid;2-methylpropane-1,3-diol
CID 88065070
Carbon dioxide;2-methylpropan-1-ol
CID 157865304

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylpropyl) carbonofluoridate?
The IUPAC name of (3-hydroxy-2-methylpropyl) carbonofluoridate (CID 167193350) is (3-hydroxy-2-methylpropyl) carbonofluoridate.
What is the SMILES notation for (3-hydroxy-2-methylpropyl) carbonofluoridate?
The canonical SMILES for (3-hydroxy-2-methylpropyl) carbonofluoridate is CC(CO)COC(=O)F.
What is the InChIKey of (3-hydroxy-2-methylpropyl) carbonofluoridate?
The InChIKey is UGVMPINZJGFHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO3/c1-4(2-7)3-9-5(6)8/h4,7H,2-3H2,1H3.
What are the key properties of (3-hydroxy-2-methylpropyl) carbonofluoridate?
(3-hydroxy-2-methylpropyl) carbonofluoridate has a molecular weight of 136.12 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylpropyl) carbonofluoridate is sourced from PubChem (CID 167193350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).