6-fluorohexyl 2,5-diacetyloxybenzoate

C17H21FO6 — CID 23455031

IUPAC6-fluorohexyl 2,5-diacetyloxybenzoate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C(=O)OCCCCCCF)c1
InChIInChI=1S/C17H21FO6/c1-12(19)23-14-7-8-16(24-13(2)20)15(11-14)17(21)22-10-6-4-3-5-9-18/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyLROUMYUMWIQENJ-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.22
Rot. Bonds9

About 6-fluorohexyl 2,5-diacetyloxybenzoate

6-fluorohexyl 2,5-diacetyloxybenzoate (PubChem CID 23455031) has the molecular formula C17H21FO6 and a molecular weight of 340.35 g/mol. Its IUPAC name is 6-fluorohexyl 2,5-diacetyloxybenzoate.

Molecular Properties

Compound Name6-fluorohexyl 2,5-diacetyloxybenzoate
PubChem CID23455031
Molecular FormulaC17H21FO6
Molecular Weight340.35 g/mol
Exact Mass340.13
IUPAC Name6-fluorohexyl 2,5-diacetyloxybenzoate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C(=O)OCCCCCCF)c1
InChIInChI=1S/C17H21FO6/c1-12(19)23-14-7-8-16(24-13(2)20)15(11-14)17(21)22-10-6-4-3-5-9-18/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyLROUMYUMWIQENJ-UHFFFAOYSA-N
XLogP3.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
CID 24975107
(4-formylphenyl) 2,5-diacetyloxybenzoate
CID 11624300
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
3-(2,5-diacetyloxyphenyl)but-2-enoic acid
CID 135121474
methyl 2-acetyloxy-5-[(2,5-dimethoxyphenyl)methoxy]benzoate
CID 54212721
pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253334

Frequently Asked Questions

What is the IUPAC name of 6-fluorohexyl 2,5-diacetyloxybenzoate?
The IUPAC name of 6-fluorohexyl 2,5-diacetyloxybenzoate (CID 23455031) is 6-fluorohexyl 2,5-diacetyloxybenzoate.
What is the SMILES notation for 6-fluorohexyl 2,5-diacetyloxybenzoate?
The canonical SMILES for 6-fluorohexyl 2,5-diacetyloxybenzoate is CC(=O)Oc1ccc(OC(C)=O)c(C(=O)OCCCCCCF)c1.
What is the InChIKey of 6-fluorohexyl 2,5-diacetyloxybenzoate?
The InChIKey is LROUMYUMWIQENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO6/c1-12(19)23-14-7-8-16(24-13(2)20)15(11-14)17(21)22-10-6-4-3-5-9-18/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 6-fluorohexyl 2,5-diacetyloxybenzoate?
6-fluorohexyl 2,5-diacetyloxybenzoate has a molecular weight of 340.35 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluorohexyl 2,5-diacetyloxybenzoate is sourced from PubChem (CID 23455031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).