2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C27H36F8O4 — CID 58937682

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(C)CCOC(=O)CC1(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C27H36F8O4/c1-12(2)5-6-38-19(36)10-24(23(37)39-11-25(30,31)27(34,35)26(32,33)22(28)29)9-15-7-18(24)21-17-8-16(20(15)21)13(3)14(17)4/h12-18,20-22H,5-11H2,1-4H3
InChIKeyCCUKKAWROGAPSF-UHFFFAOYSA-N
MW576.57 g/mol
LogP6.86
Rot. Bonds11

About 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 58937682) has the molecular formula C27H36F8O4 and a molecular weight of 576.57 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID58937682
Molecular FormulaC27H36F8O4
Molecular Weight576.57 g/mol
Exact Mass576.25
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(C)CCOC(=O)CC1(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C27H36F8O4/c1-12(2)5-6-38-19(36)10-24(23(37)39-11-25(30,31)27(34,35)26(32,33)22(28)29)9-15-7-18(24)21-17-8-16(20(15)21)13(3)14(17)4/h12-18,20-22H,5-11H2,1-4H3
InChIKeyCCUKKAWROGAPSF-UHFFFAOYSA-N
XLogP6.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 58937682) is 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(C)CCOC(=O)CC1(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is CCUKKAWROGAPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F8O4/c1-12(2)5-6-38-19(36)10-24(23(37)39-11-25(30,31)27(34,35)26(32,33)22(28)29)9-15-7-18(24)21-17-8-16(20(15)21)13(3)14(17)4/h12-18,20-22H,5-11H2,1-4H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 576.57 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 9,10-dimethyl-4-[2-(3-methylbutoxy)-2-oxoethyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 58937682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).