3-ethylpentan-3-yl 2-fluoroprop-2-enoate

C10H17FO2 — CID 122693494

IUPAC3-ethylpentan-3-yl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(CC)(CC)CC
InChIInChI=1S/C10H17FO2/c1-5-10(6-2,7-3)13-9(12)8(4)11/h4-7H2,1-3H3
InChIKeyXWNBBWMBZOIPCO-UHFFFAOYSA-N
MW188.24 g/mol
LogP2.98
Rot. Bonds5

About 3-ethylpentan-3-yl 2-fluoroprop-2-enoate

3-ethylpentan-3-yl 2-fluoroprop-2-enoate (PubChem CID 122693494) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is 3-ethylpentan-3-yl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name3-ethylpentan-3-yl 2-fluoroprop-2-enoate
PubChem CID122693494
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Name3-ethylpentan-3-yl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(CC)(CC)CC
InChIInChI=1S/C10H17FO2/c1-5-10(6-2,7-3)13-9(12)8(4)11/h4-7H2,1-3H3
InChIKeyXWNBBWMBZOIPCO-UHFFFAOYSA-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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Related Compounds

3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate
CID 130227839
3-ethylpentan-3-yl 2-chloro-2-oxoacetate
CID 129294112
CID 175995571
CID 175995571
1,1,2-trifluoropropan-2-yl 2-fluoroprop-2-enoate
CID 19741879
1,1,2,2,3-pentafluoropropyl 2-fluoroprop-2-enoate
CID 19741880
3-ethylpentan-3-yl propan-2-yl carbonate
CID 173147258
3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate
CID 53343094
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate
CID 87476353
[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
CID 59217566
(3-ethyl-3-phenylsilyloxypentyl) 2-fluoroprop-2-enoate
CID 154365117
[3-ethyl-3-(2-methylprop-2-enoyloxy)pentoxy]-oxophosphanium
CID 150378416

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl 2-fluoroprop-2-enoate?
The IUPAC name of 3-ethylpentan-3-yl 2-fluoroprop-2-enoate (CID 122693494) is 3-ethylpentan-3-yl 2-fluoroprop-2-enoate.
What is the SMILES notation for 3-ethylpentan-3-yl 2-fluoroprop-2-enoate?
The canonical SMILES for 3-ethylpentan-3-yl 2-fluoroprop-2-enoate is C=C(F)C(=O)OC(CC)(CC)CC.
What is the InChIKey of 3-ethylpentan-3-yl 2-fluoroprop-2-enoate?
The InChIKey is XWNBBWMBZOIPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO2/c1-5-10(6-2,7-3)13-9(12)8(4)11/h4-7H2,1-3H3.
What are the key properties of 3-ethylpentan-3-yl 2-fluoroprop-2-enoate?
3-ethylpentan-3-yl 2-fluoroprop-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 3-ethylpentan-3-yl 2-fluoroprop-2-enoate is sourced from PubChem (CID 122693494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).