4-acetyloxy-5-(difluoromethoxy)pentanoic acid

C8H12F2O5 — CID 156522749

IUPAC4-acetyloxy-5-(difluoromethoxy)pentanoic acid
SMILESCC(=O)OC(CCC(=O)O)COC(F)F
InChIInChI=1S/C8H12F2O5/c1-5(11)15-6(2-3-7(12)13)4-14-8(9)10/h6,8H,2-4H2,1H3,(H,12,13)
InChIKeyFQPDIDTZVPXBDB-UHFFFAOYSA-N
MW226.17 g/mol
LogP1.02
Rot. Bonds7

About 4-acetyloxy-5-(difluoromethoxy)pentanoic acid

4-acetyloxy-5-(difluoromethoxy)pentanoic acid (PubChem CID 156522749) has the molecular formula C8H12F2O5 and a molecular weight of 226.17 g/mol. Its IUPAC name is 4-acetyloxy-5-(difluoromethoxy)pentanoic acid.

Molecular Properties

Compound Name4-acetyloxy-5-(difluoromethoxy)pentanoic acid
PubChem CID156522749
Molecular FormulaC8H12F2O5
Molecular Weight226.17 g/mol
Exact Mass226.07
IUPAC Name4-acetyloxy-5-(difluoromethoxy)pentanoic acid
SMILESCC(=O)OC(CCC(=O)O)COC(F)F
InChIInChI=1S/C8H12F2O5/c1-5(11)15-6(2-3-7(12)13)4-14-8(9)10/h6,8H,2-4H2,1H3,(H,12,13)
InChIKeyFQPDIDTZVPXBDB-UHFFFAOYSA-N
XLogP1.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-acetyloxyheptanoic acid
CID 166058872
4-acetyloxynonanoic acid
CID 168891082
4-acetyloxypentanoic acid
CID 14737198
(2R)-2-acetyloxypentanedioic acid
CID 150835341
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
(3S)-4-(difluoromethoxy)-3-methylbutanoic acid
CID 88623529
6-acetyloxy-4-methoxyhexanoic acid
CID 175550435
(5R)-5-acetyloxyhexanoic acid
CID 87649956
sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate
CID 165069050
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-5-(difluoromethoxy)pentanoic acid?
The IUPAC name of 4-acetyloxy-5-(difluoromethoxy)pentanoic acid (CID 156522749) is 4-acetyloxy-5-(difluoromethoxy)pentanoic acid.
What is the SMILES notation for 4-acetyloxy-5-(difluoromethoxy)pentanoic acid?
The canonical SMILES for 4-acetyloxy-5-(difluoromethoxy)pentanoic acid is CC(=O)OC(CCC(=O)O)COC(F)F.
What is the InChIKey of 4-acetyloxy-5-(difluoromethoxy)pentanoic acid?
The InChIKey is FQPDIDTZVPXBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O5/c1-5(11)15-6(2-3-7(12)13)4-14-8(9)10/h6,8H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-acetyloxy-5-(difluoromethoxy)pentanoic acid?
4-acetyloxy-5-(difluoromethoxy)pentanoic acid has a molecular weight of 226.17 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-5-(difluoromethoxy)pentanoic acid is sourced from PubChem (CID 156522749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).