ethyl (E)-2,3-difluoro-4-methylhex-2-enoate

C9H14F2O2 — CID 13485853

IUPACethyl (E)-2,3-difluoro-4-methylhex-2-enoate
SMILESCCOC(=O)/C(F)=C(\F)C(C)CC
InChIInChI=1S/C9H14F2O2/c1-4-6(3)7(10)8(11)9(12)13-5-2/h6H,4-5H2,1-3H3/b8-7+
InChIKeyAFUQKPYDTPPXKL-BQYQJAHWSA-N
MW192.20 g/mol
LogP2.75
Rot. Bonds4

About ethyl (E)-2,3-difluoro-4-methylhex-2-enoate

ethyl (E)-2,3-difluoro-4-methylhex-2-enoate (PubChem CID 13485853) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is ethyl (E)-2,3-difluoro-4-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,3-difluoro-4-methylhex-2-enoate
PubChem CID13485853
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Nameethyl (E)-2,3-difluoro-4-methylhex-2-enoate
SMILESCCOC(=O)/C(F)=C(\F)C(C)CC
InChIInChI=1S/C9H14F2O2/c1-4-6(3)7(10)8(11)9(12)13-5-2/h6H,4-5H2,1-3H3/b8-7+
InChIKeyAFUQKPYDTPPXKL-BQYQJAHWSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,3-difluoro-4-methylhex-2-enoate?
The IUPAC name of ethyl (E)-2,3-difluoro-4-methylhex-2-enoate (CID 13485853) is ethyl (E)-2,3-difluoro-4-methylhex-2-enoate.
What is the SMILES notation for ethyl (E)-2,3-difluoro-4-methylhex-2-enoate?
The canonical SMILES for ethyl (E)-2,3-difluoro-4-methylhex-2-enoate is CCOC(=O)/C(F)=C(\F)C(C)CC.
What is the InChIKey of ethyl (E)-2,3-difluoro-4-methylhex-2-enoate?
The InChIKey is AFUQKPYDTPPXKL-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-4-6(3)7(10)8(11)9(12)13-5-2/h6H,4-5H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-2,3-difluoro-4-methylhex-2-enoate?
ethyl (E)-2,3-difluoro-4-methylhex-2-enoate has a molecular weight of 192.20 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,3-difluoro-4-methylhex-2-enoate is sourced from PubChem (CID 13485853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).