ethyl 2-(fluoromethylidene)octanoate

C11H19FO2 — CID 175267988

IUPACethyl 2-(fluoromethylidene)octanoate
SMILESCCCCCCC(=CF)C(=O)OCC
InChIInChI=1S/C11H19FO2/c1-3-5-6-7-8-10(9-12)11(13)14-4-2/h9H,3-8H2,1-2H3
InChIKeyUQMBNQUNGALGOG-UHFFFAOYSA-N
MW202.27 g/mol
LogP3.37
Rot. Bonds7

About ethyl 2-(fluoromethylidene)octanoate

ethyl 2-(fluoromethylidene)octanoate (PubChem CID 175267988) has the molecular formula C11H19FO2 and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl 2-(fluoromethylidene)octanoate.

Molecular Properties

Compound Nameethyl 2-(fluoromethylidene)octanoate
PubChem CID175267988
Molecular FormulaC11H19FO2
Molecular Weight202.27 g/mol
Exact Mass202.14
IUPAC Nameethyl 2-(fluoromethylidene)octanoate
SMILESCCCCCCC(=CF)C(=O)OCC
InChIInChI=1S/C11H19FO2/c1-3-5-6-7-8-10(9-12)11(13)14-4-2/h9H,3-8H2,1-2H3
InChIKeyUQMBNQUNGALGOG-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 53.37
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

diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
ethyl 2-oxoheptanoate
CID 11745091
ethyl 2-methylideneicosanoate
CID 22336431
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl (E)-2,3-difluorooct-2-enoate
CID 101074943
octadecyl 2-ethylideneicosanoate
CID 174753193
ethene;ethyl 2-methylideneoctanoate
CID 87556875
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(fluoromethylidene)octanoate?
The IUPAC name of ethyl 2-(fluoromethylidene)octanoate (CID 175267988) is ethyl 2-(fluoromethylidene)octanoate.
What is the SMILES notation for ethyl 2-(fluoromethylidene)octanoate?
The canonical SMILES for ethyl 2-(fluoromethylidene)octanoate is CCCCCCC(=CF)C(=O)OCC.
What is the InChIKey of ethyl 2-(fluoromethylidene)octanoate?
The InChIKey is UQMBNQUNGALGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO2/c1-3-5-6-7-8-10(9-12)11(13)14-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(fluoromethylidene)octanoate?
ethyl 2-(fluoromethylidene)octanoate has a molecular weight of 202.27 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(fluoromethylidene)octanoate is sourced from PubChem (CID 175267988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).