[(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate

C13H14F2O4 — CID 102039376

IUPAC[(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate
SMILESO=C(OC[C@@H](O)C(F)(F)/C=C\CO)c1ccccc1
InChIInChI=1S/C13H14F2O4/c14-13(15,7-4-8-16)11(17)9-19-12(18)10-5-2-1-3-6-10/h1-7,11,16-17H,8-9H2/b7-4-/t11-/m1/s1
InChIKeyYQIMFWQKTUTKFO-MEQVVJDKSA-N
MW272.25 g/mol
LogP1.39
Rot. Bonds6

About [(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate

[(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate (PubChem CID 102039376) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is [(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate.

Molecular Properties

Compound Name[(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate
PubChem CID102039376
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name[(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate
SMILESO=C(OC[C@@H](O)C(F)(F)/C=C\CO)c1ccccc1
InChIInChI=1S/C13H14F2O4/c14-13(15,7-4-8-16)11(17)9-19-12(18)10-5-2-1-3-6-10/h1-7,11,16-17H,8-9H2/b7-4-/t11-/m1/s1
InChIKeyYQIMFWQKTUTKFO-MEQVVJDKSA-N
XLogP1.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Propylene glycol dibenzoate
CID 517637
Isopropyl Benzoate
CID 13654
Bis(2-hydroxyethyl) terephthalate
CID 13739
Allyl benzoate
CID 11406
Ethylene glycol monobenzoate
CID 66747
Ethylene dibenzoate
CID 66750
Diethylene glycol monobenzoate
CID 88603
Monomethyl terephthalate
CID 15513
Benzoic acid, 2,4-difluoro-, ethyl ester
CID 2737170
(+)-Zeylenol
CID 14283260
1-(2-Methoxyethyl) 1,2-benzenedicarboxylate
CID 85462

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate?
The IUPAC name of [(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate (CID 102039376) is [(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate.
What is the SMILES notation for [(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate?
The canonical SMILES for [(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate is O=C(OC[C@@H](O)C(F)(F)/C=C\CO)c1ccccc1.
What is the InChIKey of [(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate?
The InChIKey is YQIMFWQKTUTKFO-MEQVVJDKSA-N. The full InChI is InChI=1S/C13H14F2O4/c14-13(15,7-4-8-16)11(17)9-19-12(18)10-5-2-1-3-6-10/h1-7,11,16-17H,8-9H2/b7-4-/t11-/m1/s1.
What are the key properties of [(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate?
[(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate has a molecular weight of 272.25 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate is sourced from PubChem (CID 102039376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).