3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate

C28H35F2O5- — CID 156684643

IUPAC3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
SMILESCCC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C28H36F2O5/c1-2-27(16-19-15-23(27)22-10-6-9-21(19)22)35-20-13-11-18(12-14-20)25(31)34-24(28(29,30)26(32)33)17-7-4-3-5-8-17/h11-14,17,19,21-24H,2-10,15-16H2,1H3,(H,32,33)/p-1
InChIKeyXSOPEJRIWMFMPP-UHFFFAOYSA-M
MW489.58 g/mol
LogP5.16
Rot. Bonds8

About 3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate

3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate (PubChem CID 156684643) has the molecular formula C28H35F2O5- and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate.

Molecular Properties

Compound Name3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
PubChem CID156684643
Molecular FormulaC28H35F2O5-
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
SMILESCCC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C28H36F2O5/c1-2-27(16-19-15-23(27)22-10-6-9-21(19)22)35-20-13-11-18(12-14-20)25(31)34-24(28(29,30)26(32)33)17-7-4-3-5-8-17/h11-14,17,19,21-24H,2-10,15-16H2,1H3,(H,32,33)/p-1
InChIKeyXSOPEJRIWMFMPP-UHFFFAOYSA-M
XLogP5.16
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
The IUPAC name of 3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate (CID 156684643) is 3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate.
What is the SMILES notation for 3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
The canonical SMILES for 3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate is CCC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21.
What is the InChIKey of 3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
The InChIKey is XSOPEJRIWMFMPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36F2O5/c1-2-27(16-19-15-23(27)22-10-6-9-21(19)22)35-20-13-11-18(12-14-20)25(31)34-24(28(29,30)26(32)33)17-7-4-3-5-8-17/h11-14,17,19,21-24H,2-10,15-16H2,1H3,(H,32,33)/p-1.
What are the key properties of 3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate has a molecular weight of 489.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate is sourced from PubChem (CID 156684643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).