ethyl (Z)-2-fluoro-3-methylhept-2-enoate

C10H17FO2 — CID 58696422

IUPACethyl (Z)-2-fluoro-3-methylhept-2-enoate
SMILESCCCC/C(C)=C(\F)C(=O)OCC
InChIInChI=1S/C10H17FO2/c1-4-6-7-8(3)9(11)10(12)13-5-2/h4-7H2,1-3H3/b9-8-
InChIKeyAPUQNXFYQUOWEF-HJWRWDBZSA-N
MW188.24 g/mol
LogP2.98
Rot. Bonds5

About ethyl (Z)-2-fluoro-3-methylhept-2-enoate

ethyl (Z)-2-fluoro-3-methylhept-2-enoate (PubChem CID 58696422) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-3-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-3-methylhept-2-enoate
PubChem CID58696422
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Nameethyl (Z)-2-fluoro-3-methylhept-2-enoate
SMILESCCCC/C(C)=C(\F)C(=O)OCC
InChIInChI=1S/C10H17FO2/c1-4-6-7-8(3)9(11)10(12)13-5-2/h4-7H2,1-3H3/b9-8-
InChIKeyAPUQNXFYQUOWEF-HJWRWDBZSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 52.98
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 (Z)-2-fluoro-3-methylhept-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-3-methylhept-2-enoate (CID 58696422) is ethyl (Z)-2-fluoro-3-methylhept-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-3-methylhept-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-3-methylhept-2-enoate is CCCC/C(C)=C(\F)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-fluoro-3-methylhept-2-enoate?
The InChIKey is APUQNXFYQUOWEF-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H17FO2/c1-4-6-7-8(3)9(11)10(12)13-5-2/h4-7H2,1-3H3/b9-8-.
What are the key properties of ethyl (Z)-2-fluoro-3-methylhept-2-enoate?
ethyl (Z)-2-fluoro-3-methylhept-2-enoate has a molecular weight of 188.24 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-3-methylhept-2-enoate is sourced from PubChem (CID 58696422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).