ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate

C11H17FO2 — CID 91133154

IUPACethyl 4-(2-fluoroethyl)hepta-2,6-dienoate
SMILESC=CCC(C=CC(=O)OCC)CCF
InChIInChI=1S/C11H17FO2/c1-3-5-10(8-9-12)6-7-11(13)14-4-2/h3,6-7,10H,1,4-5,8-9H2,2H3
InChIKeyJNVKJWIUAYFTLL-UHFFFAOYSA-N
MW200.25 g/mol
LogP2.66
Rot. Bonds7

About ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate

ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate (PubChem CID 91133154) has the molecular formula C11H17FO2 and a molecular weight of 200.25 g/mol. Its IUPAC name is ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl 4-(2-fluoroethyl)hepta-2,6-dienoate
PubChem CID91133154
Molecular FormulaC11H17FO2
Molecular Weight200.25 g/mol
Exact Mass200.12
IUPAC Nameethyl 4-(2-fluoroethyl)hepta-2,6-dienoate
SMILESC=CCC(C=CC(=O)OCC)CCF
InChIInChI=1S/C11H17FO2/c1-3-5-10(8-9-12)6-7-11(13)14-4-2/h3,6-7,10H,1,4-5,8-9H2,2H3
InChIKeyJNVKJWIUAYFTLL-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate 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

methyl (2E)-4-ethylhepta-2,6-dienoate
CID 12681348
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate
CID 25263683
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl (E)-7-prop-2-enylundec-5-enoate
CID 102059703
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E,4R)-4-hydroperoxyhex-2-enoate
CID 101260352

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate?
The IUPAC name of ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate (CID 91133154) is ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate.
What is the SMILES notation for ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate?
The canonical SMILES for ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate is C=CCC(C=CC(=O)OCC)CCF.
What is the InChIKey of ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate?
The InChIKey is JNVKJWIUAYFTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO2/c1-3-5-10(8-9-12)6-7-11(13)14-4-2/h3,6-7,10H,1,4-5,8-9H2,2H3.
What are the key properties of ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate?
ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate has a molecular weight of 200.25 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate is sourced from PubChem (CID 91133154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).