2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate

C14H16F6O4 — CID 121403042

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate
SMILESC=C(COC(=O)C1CCCCC1)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6O4/c1-8(7-23-11(22)9-5-3-2-4-6-9)10(21)24-12(13(15,16)17)14(18,19)20/h9,12H,1-7H2
InChIKeyOWTYKOXNHYPDOH-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.70
Rot. Bonds5

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate

2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate (PubChem CID 121403042) has the molecular formula C14H16F6O4 and a molecular weight of 362.27 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate
PubChem CID121403042
Molecular FormulaC14H16F6O4
Molecular Weight362.27 g/mol
Exact Mass362.10
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate
SMILESC=C(COC(=O)C1CCCCC1)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6O4/c1-8(7-23-11(22)9-5-3-2-4-6-9)10(21)24-12(13(15,16)17)14(18,19)20/h9,12H,1-7H2
InChIKeyOWTYKOXNHYPDOH-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate (CID 121403042) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate is C=C(COC(=O)C1CCCCC1)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate?
The InChIKey is OWTYKOXNHYPDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O4/c1-8(7-23-11(22)9-5-3-2-4-6-9)10(21)24-12(13(15,16)17)14(18,19)20/h9,12H,1-7H2.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate?
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate has a molecular weight of 362.27 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)prop-2-enyl cyclohexanecarboxylate is sourced from PubChem (CID 121403042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).