[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate

C31H46F4O8 — CID 91380541

IUPAC[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate
SMILESCCCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2.CCCCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2
InChIInChI=1S/C16H24F2O4.C15H22F2O4/c1-3-4-7-16(9-11-5-6-12(16)8-11)22-13(19)10-21-14(20)15(2,17)18;1-3-6-15(8-10-4-5-11(15)7-10)21-12(18)9-20-13(19)14(2,16)17/h11-12H,3-10H2,1-2H3;10-11H,3-9H2,1-2H3
InChIKeyFQYQYNCAQRPGHB-UHFFFAOYSA-N
MW622.69 g/mol
LogP6.56
Rot. Bonds13

About [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate

[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate (PubChem CID 91380541) has the molecular formula C31H46F4O8 and a molecular weight of 622.69 g/mol. Its IUPAC name is [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate
PubChem CID91380541
Molecular FormulaC31H46F4O8
Molecular Weight622.69 g/mol
Exact Mass622.31
IUPAC Name[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate
SMILESCCCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2.CCCCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2
InChIInChI=1S/C16H24F2O4.C15H22F2O4/c1-3-4-7-16(9-11-5-6-12(16)8-11)22-13(19)10-21-14(20)15(2,17)18;1-3-6-15(8-10-4-5-11(15)7-10)21-12(18)9-20-13(19)14(2,16)17/h11-12H,3-10H2,1-2H3;10-11H,3-9H2,1-2H3
InChIKeyFQYQYNCAQRPGHB-UHFFFAOYSA-N
XLogP6.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate?
The IUPAC name of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate (CID 91380541) is [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate.
What is the SMILES notation for [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate?
The canonical SMILES for [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate is CCCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2.CCCCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2.
What is the InChIKey of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate?
The InChIKey is FQYQYNCAQRPGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O4.C15H22F2O4/c1-3-4-7-16(9-11-5-6-12(16)8-11)22-13(19)10-21-14(20)15(2,17)18;1-3-6-15(8-10-4-5-11(15)7-10)21-12(18)9-20-13(19)14(2,16)17/h11-12H,3-10H2,1-2H3;10-11H,3-9H2,1-2H3.
What are the key properties of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate?
[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate has a molecular weight of 622.69 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoropropanoate is sourced from PubChem (CID 91380541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).