2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C22H32F2O4 — CID 58100420

IUPAC2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCC(C)(F)F)C21
InChIInChI=1S/C22H32F2O4/c1-5-21(2,3)20(26)28-16-9-12-8-15(16)18-13-6-11(17(12)18)7-14(13)19(25)27-10-22(4,23)24/h11-18H,5-10H2,1-4H3
InChIKeyQFHSLCGYXJPHDN-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.46
Rot. Bonds6

About 2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 58100420) has the molecular formula C22H32F2O4 and a molecular weight of 398.49 g/mol. Its IUPAC name is 2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID58100420
Molecular FormulaC22H32F2O4
Molecular Weight398.49 g/mol
Exact Mass398.23
IUPAC Name2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCC(C)(F)F)C21
InChIInChI=1S/C22H32F2O4/c1-5-21(2,3)20(26)28-16-9-12-8-15(16)18-13-6-11(17(12)18)7-14(13)19(25)27-10-22(4,23)24/h11-18H,5-10H2,1-4H3
InChIKeyQFHSLCGYXJPHDN-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 58100420) is 2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCC(C)(F)F)C21.
What is the InChIKey of 2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is QFHSLCGYXJPHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O4/c1-5-21(2,3)20(26)28-16-9-12-8-15(16)18-13-6-11(17(12)18)7-14(13)19(25)27-10-22(4,23)24/h11-18H,5-10H2,1-4H3.
What are the key properties of 2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 58100420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).