ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate

C16H21F3O4 — CID 132579780

IUPACethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate
SMILESCCC#CCOC(CC(=O)OCC)(OCC#CCC)C(F)(F)F
InChIInChI=1S/C16H21F3O4/c1-4-7-9-11-22-15(16(17,18)19,13-14(20)21-6-3)23-12-10-8-5-2/h4-6,11-13H2,1-3H3
InChIKeyBGRLHQRTZNFRNY-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.06
Rot. Bonds7

About ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate

ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate (PubChem CID 132579780) has the molecular formula C16H21F3O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate
PubChem CID132579780
Molecular FormulaC16H21F3O4
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Nameethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate
SMILESCCC#CCOC(CC(=O)OCC)(OCC#CCC)C(F)(F)F
InChIInChI=1S/C16H21F3O4/c1-4-7-9-11-22-15(16(17,18)19,13-14(20)21-6-3)23-12-10-8-5-2/h4-6,11-13H2,1-3H3
InChIKeyBGRLHQRTZNFRNY-UHFFFAOYSA-N
XLogP3.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
ethyl 3,3-dicyano-6,6,6-trifluorohexanoate
CID 58586383
ethyl 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-3-methylundecanoate
CID 139719370
pent-2-ynyl acetate
CID 11062392
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843
triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate (CID 132579780) is ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate is CCC#CCOC(CC(=O)OCC)(OCC#CCC)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate?
The InChIKey is BGRLHQRTZNFRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O4/c1-4-7-9-11-22-15(16(17,18)19,13-14(20)21-6-3)23-12-10-8-5-2/h4-6,11-13H2,1-3H3.
What are the key properties of ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate?
ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate has a molecular weight of 334.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate is sourced from PubChem (CID 132579780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).