ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate

C16H20F2O2 — CID 164675179

IUPACethyl (E)-2,2-difluoro-8-phenyloct-7-enoate
SMILESCCOC(=O)C(F)(F)CCCC/C=C/c1ccccc1
InChIInChI=1S/C16H20F2O2/c1-2-20-15(19)16(17,18)13-9-4-3-6-10-14-11-7-5-8-12-14/h5-8,10-12H,2-4,9,13H2,1H3/b10-6+
InChIKeyYXCQSSJCYDOVPU-UXBLZVDNSA-N
MW282.33 g/mol
LogP4.46
Rot. Bonds8

About ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate

ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate (PubChem CID 164675179) has the molecular formula C16H20F2O2 and a molecular weight of 282.33 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-8-phenyloct-7-enoate
PubChem CID164675179
Molecular FormulaC16H20F2O2
Molecular Weight282.33 g/mol
Exact Mass282.14
IUPAC Nameethyl (E)-2,2-difluoro-8-phenyloct-7-enoate
SMILESCCOC(=O)C(F)(F)CCCC/C=C/c1ccccc1
InChIInChI=1S/C16H20F2O2/c1-2-20-15(19)16(17,18)13-9-4-3-6-10-14-11-7-5-8-12-14/h5-8,10-12H,2-4,9,13H2,1H3/b10-6+
InChIKeyYXCQSSJCYDOVPU-UXBLZVDNSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl phenylacetate
CID 7559
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate (CID 164675179) is ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate is CCOC(=O)C(F)(F)CCCC/C=C/c1ccccc1.
What is the InChIKey of ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate?
The InChIKey is YXCQSSJCYDOVPU-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H20F2O2/c1-2-20-15(19)16(17,18)13-9-4-3-6-10-14-11-7-5-8-12-14/h5-8,10-12H,2-4,9,13H2,1H3/b10-6+.
What are the key properties of ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate?
ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate has a molecular weight of 282.33 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-8-phenyloct-7-enoate is sourced from PubChem (CID 164675179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).