ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate

C10H17FO2 — CID 134941971

IUPACethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)C(C)(C)C
InChIInChI=1S/C10H17FO2/c1-6-13-9(12)8(11)7(2)10(3,4)5/h6H2,1-5H3/b8-7+
InChIKeyMWIKVPCWCXWXHT-BQYQJAHWSA-N
MW188.24 g/mol
LogP2.84
Rot. Bonds2

About ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate

ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate (PubChem CID 134941971) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate
PubChem CID134941971
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Nameethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)C(C)(C)C
InChIInChI=1S/C10H17FO2/c1-6-13-9(12)8(11)7(2)10(3,4)5/h6H2,1-5H3/b8-7+
InChIKeyMWIKVPCWCXWXHT-BQYQJAHWSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-fluoro-3-methylpent-2-en-1-oate
CID 5702865
ethyl (Z)-2-Fluoro-4,4-dimethylpent-2-enoate
CID 86745858
ethyl (E)-3,4,4-trimethylpent-2-enoate
CID 5369087
butyl (E)-2,3-difluoro-4-methylhex-2-enoate
CID 11009495
ethyl (E)-2,3-difluoro-4-methylhex-2-enoate
CID 13485853
ethyl (2Z)-4-fluoro-3-methylpent-2-enoate
CID 23234171
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 (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate
CID 102175201
Ethyl 2-fluoro-3-(methoxymethyl)hex-2-enoate
CID 134854090
ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate
CID 134964014
ethyl (Z)-2-fluoro-5,5-dimethylhex-2-enoate
CID 135060777

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate (CID 134941971) is ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate is CCOC(=O)/C(F)=C(/C)C(C)(C)C.
What is the InChIKey of ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate?
The InChIKey is MWIKVPCWCXWXHT-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17FO2/c1-6-13-9(12)8(11)7(2)10(3,4)5/h6H2,1-5H3/b8-7+.
What are the key properties of ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate?
ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate has a molecular weight of 188.24 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate is sourced from PubChem (CID 134941971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).