2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal

C13H19F5O2 — CID 10470159

IUPAC2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal
SMILESCCOC(C=O)(CC1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F5O2/c1-2-20-11(9-19,12(14,15)13(16,17)18)8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3
InChIKeyWTUPOPZNKKUKIG-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.13
Rot. Bonds6

About 2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal

2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal (PubChem CID 10470159) has the molecular formula C13H19F5O2 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal
PubChem CID10470159
Molecular FormulaC13H19F5O2
Molecular Weight302.28 g/mol
Exact Mass302.13
IUPAC Name2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal
SMILESCCOC(C=O)(CC1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F5O2/c1-2-20-11(9-19,12(14,15)13(16,17)18)8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3
InChIKeyWTUPOPZNKKUKIG-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal?
The IUPAC name of 2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal (CID 10470159) is 2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal.
What is the SMILES notation for 2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal?
The canonical SMILES for 2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal is CCOC(C=O)(CC1CCCCC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal?
The InChIKey is WTUPOPZNKKUKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5O2/c1-2-20-11(9-19,12(14,15)13(16,17)18)8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3.
What are the key properties of 2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal?
2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal has a molecular weight of 302.28 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal is sourced from PubChem (CID 10470159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).