ethyl (Z)-2-fluoro-5-methylhex-2-enoate

C9H15FO2 — CID 12705932

IUPACethyl (Z)-2-fluoro-5-methylhex-2-enoate
SMILESCCOC(=O)/C(F)=C/CC(C)C
InChIInChI=1S/C9H15FO2/c1-4-12-9(11)8(10)6-5-7(2)3/h6-7H,4-5H2,1-3H3/b8-6-
InChIKeyNGPUHUOUTLGPJF-VURMDHGXSA-N
MW174.21 g/mol
LogP2.45
Rot. Bonds4

About ethyl (Z)-2-fluoro-5-methylhex-2-enoate

ethyl (Z)-2-fluoro-5-methylhex-2-enoate (PubChem CID 12705932) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-5-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-5-methylhex-2-enoate
PubChem CID12705932
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Nameethyl (Z)-2-fluoro-5-methylhex-2-enoate
SMILESCCOC(=O)/C(F)=C/CC(C)C
InChIInChI=1S/C9H15FO2/c1-4-12-9(11)8(10)6-5-7(2)3/h6-7H,4-5H2,1-3H3/b8-6-
InChIKeyNGPUHUOUTLGPJF-VURMDHGXSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.45
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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Related Compounds

Ethyl trans-2-hexenoate
CID 5364778
Ethyl hex-2-enoate
CID 519129
Ethyl (3Z)-hexenoate
CID 12349896
Methyl 5-methyl-2-hexenoate
CID 5702852
Allyl hexenoate
CID 11812127
Ethyl (2E)-4-methyl-2-pentenoate
CID 5315066
ethyl (2E)-3-cyclopropylprop-2-enoate
CID 11040780
Ethyl 4-fluoro-3-methylpent-2-en-1-oate
CID 5702865
ethyl (Z)-2-fluorohex-2-enoate
CID 10920811
Jwcziyixbasbfh-votsokgwsa-
CID 12705931
2-Hexenoic acid, 5-methyl-, methyl ester
CID 111609
2-Propenoic acid, 3-cyclopropyl-, ethyl ester
CID 53401852

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-5-methylhex-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-5-methylhex-2-enoate (CID 12705932) is ethyl (Z)-2-fluoro-5-methylhex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-5-methylhex-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-5-methylhex-2-enoate is CCOC(=O)/C(F)=C/CC(C)C.
What is the InChIKey of ethyl (Z)-2-fluoro-5-methylhex-2-enoate?
The InChIKey is NGPUHUOUTLGPJF-VURMDHGXSA-N. The full InChI is InChI=1S/C9H15FO2/c1-4-12-9(11)8(10)6-5-7(2)3/h6-7H,4-5H2,1-3H3/b8-6-.
What are the key properties of ethyl (Z)-2-fluoro-5-methylhex-2-enoate?
ethyl (Z)-2-fluoro-5-methylhex-2-enoate has a molecular weight of 174.21 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-5-methylhex-2-enoate is sourced from PubChem (CID 12705932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).