butyl (Z)-2,3-difluorohept-2-enoate

C11H18F2O2 — CID 100959751

IUPACbutyl (Z)-2,3-difluorohept-2-enoate
SMILESCCCCOC(=O)/C(F)=C(/F)CCCC
InChIInChI=1S/C11H18F2O2/c1-3-5-7-9(12)10(13)11(14)15-8-6-4-2/h3-8H2,1-2H3/b10-9-
InChIKeyHYQXWYARBLGWSK-KTKRTIGZSA-N
MW220.26 g/mol
LogP3.67
Rot. Bonds7

About butyl (Z)-2,3-difluorohept-2-enoate

butyl (Z)-2,3-difluorohept-2-enoate (PubChem CID 100959751) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is butyl (Z)-2,3-difluorohept-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-2,3-difluorohept-2-enoate
PubChem CID100959751
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Namebutyl (Z)-2,3-difluorohept-2-enoate
SMILESCCCCOC(=O)/C(F)=C(/F)CCCC
InChIInChI=1S/C11H18F2O2/c1-3-5-7-9(12)10(13)11(14)15-8-6-4-2/h3-8H2,1-2H3/b10-9-
InChIKeyHYQXWYARBLGWSK-KTKRTIGZSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (Z)-2,3-difluorohept-2-enoate?
The IUPAC name of butyl (Z)-2,3-difluorohept-2-enoate (CID 100959751) is butyl (Z)-2,3-difluorohept-2-enoate.
What is the SMILES notation for butyl (Z)-2,3-difluorohept-2-enoate?
The canonical SMILES for butyl (Z)-2,3-difluorohept-2-enoate is CCCCOC(=O)/C(F)=C(/F)CCCC.
What is the InChIKey of butyl (Z)-2,3-difluorohept-2-enoate?
The InChIKey is HYQXWYARBLGWSK-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-3-5-7-9(12)10(13)11(14)15-8-6-4-2/h3-8H2,1-2H3/b10-9-.
What are the key properties of butyl (Z)-2,3-difluorohept-2-enoate?
butyl (Z)-2,3-difluorohept-2-enoate has a molecular weight of 220.26 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-2,3-difluorohept-2-enoate is sourced from PubChem (CID 100959751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).