ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal

C15H31F3O3 — CID 143518487

IUPACethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal
SMILESC=CC(C=O)(OCCC)C(F)(F)F.CC.CC.CCOC
InChIInChI=1S/C8H11F3O2.C3H8O.2C2H6/c1-3-5-13-7(4-2,6-12)8(9,10)11;1-3-4-2;2*1-2/h4,6H,2-3,5H2,1H3;3H2,1-2H3;2*1-2H3
InChIKeyBBCIETRONPYFJD-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.80
Rot. Bonds6

About ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal

ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal (PubChem CID 143518487) has the molecular formula C15H31F3O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal.

Molecular Properties

Compound Nameethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal
PubChem CID143518487
Molecular FormulaC15H31F3O3
Molecular Weight316.40 g/mol
Exact Mass316.22
IUPAC Nameethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal
SMILESC=CC(C=O)(OCCC)C(F)(F)F.CC.CC.CCOC
InChIInChI=1S/C8H11F3O2.C3H8O.2C2H6/c1-3-5-13-7(4-2,6-12)8(9,10)11;1-3-4-2;2*1-2/h4,6H,2-3,5H2,1H3;3H2,1-2H3;2*1-2H3
InChIKeyBBCIETRONPYFJD-UHFFFAOYSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal?
The IUPAC name of ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal (CID 143518487) is ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal.
What is the SMILES notation for ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal?
The canonical SMILES for ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal is C=CC(C=O)(OCCC)C(F)(F)F.CC.CC.CCOC.
What is the InChIKey of ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal?
The InChIKey is BBCIETRONPYFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2.C3H8O.2C2H6/c1-3-5-13-7(4-2,6-12)8(9,10)11;1-3-4-2;2*1-2/h4,6H,2-3,5H2,1H3;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal?
ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal has a molecular weight of 316.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxyethane;2-propoxy-2-(trifluoromethyl)but-3-enal is sourced from PubChem (CID 143518487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).