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

C11H18F2O2 — CID 11009495

IUPACbutyl (E)-2,3-difluoro-4-methylhex-2-enoate
SMILESCCCCOC(=O)/C(F)=C(\F)C(C)CC
InChIInChI=1S/C11H18F2O2/c1-4-6-7-15-11(14)10(13)9(12)8(3)5-2/h8H,4-7H2,1-3H3/b10-9+
InChIKeyQCYNIYDMVBEJNK-MDZDMXLPSA-N
MW220.26 g/mol
LogP3.53
Rot. Bonds6

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

butyl (E)-2,3-difluoro-4-methylhex-2-enoate (PubChem CID 11009495) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is butyl (E)-2,3-difluoro-4-methylhex-2-enoate.

Molecular Properties

Compound Namebutyl (E)-2,3-difluoro-4-methylhex-2-enoate
PubChem CID11009495
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Namebutyl (E)-2,3-difluoro-4-methylhex-2-enoate
SMILESCCCCOC(=O)/C(F)=C(\F)C(C)CC
InChIInChI=1S/C11H18F2O2/c1-4-6-7-15-11(14)10(13)9(12)8(3)5-2/h8H,4-7H2,1-3H3/b10-9+
InChIKeyQCYNIYDMVBEJNK-MDZDMXLPSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.53
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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Related Compounds

Ethyl 3-cyclopropyl-2-fluorobut-2-enoate
CID 125449165
ethyl (E)-4-ethyl-2-fluorohex-2-enoate
CID 11052397
ethyl (E)-2,3-difluorohept-2-enoate
CID 11263994
ethyl (Z)-2-fluoro-5-methylhex-2-enoate
CID 12705932
ethyl (E)-2,3-difluoro-4-methylhex-2-enoate
CID 13485853
butyl (E)-2,3-difluoro-4,4-dimethylpent-2-enoate
CID 100959748
butyl (Z)-2,3-difluoro-4,4-dimethylpent-2-enoate
CID 100959752
ethyl (E)-2,3-difluorooct-2-enoate
CID 101074943
ethyl (E)-2,3-difluoronon-2-enoate
CID 101074944
Ethyl 2-fluoro-3-(methoxymethyl)hex-2-enoate
CID 134854090
ethyl (Z)-2,3-difluorohept-2-enoate
CID 134922131
ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate
CID 134941971

Frequently Asked Questions

What is the IUPAC name of butyl (E)-2,3-difluoro-4-methylhex-2-enoate?
The IUPAC name of butyl (E)-2,3-difluoro-4-methylhex-2-enoate (CID 11009495) is butyl (E)-2,3-difluoro-4-methylhex-2-enoate.
What is the SMILES notation for butyl (E)-2,3-difluoro-4-methylhex-2-enoate?
The canonical SMILES for butyl (E)-2,3-difluoro-4-methylhex-2-enoate is CCCCOC(=O)/C(F)=C(\F)C(C)CC.
What is the InChIKey of butyl (E)-2,3-difluoro-4-methylhex-2-enoate?
The InChIKey is QCYNIYDMVBEJNK-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-4-6-7-15-11(14)10(13)9(12)8(3)5-2/h8H,4-7H2,1-3H3/b10-9+.
What are the key properties of butyl (E)-2,3-difluoro-4-methylhex-2-enoate?
butyl (E)-2,3-difluoro-4-methylhex-2-enoate has a molecular weight of 220.26 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2,3-difluoro-4-methylhex-2-enoate is sourced from PubChem (CID 11009495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).