1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate

C32H48F6O4 — CID 146651600

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate
SMILESCC(CCC1CCC1(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C)CC(C)(C(=O)OC1CC2CC1C1CCCC21)C(C)C
InChIInChI=1S/C32H48F6O4/c1-17(2)29(6,27(39)41-25-15-20-14-24(25)23-9-7-8-22(20)23)16-19(5)10-11-21-12-13-30(21,18(3)4)28(40)42-26(31(33,34)35)32(36,37)38/h17-26H,7-16H2,1-6H3
InChIKeyWULWGTHBYKTIML-UHFFFAOYSA-N
MW610.72 g/mol
LogP8.91
Rot. Bonds11

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate (PubChem CID 146651600) has the molecular formula C32H48F6O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate
PubChem CID146651600
Molecular FormulaC32H48F6O4
Molecular Weight610.72 g/mol
Exact Mass610.35
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate
SMILESCC(CCC1CCC1(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C)CC(C)(C(=O)OC1CC2CC1C1CCCC21)C(C)C
InChIInChI=1S/C32H48F6O4/c1-17(2)29(6,27(39)41-25-15-20-14-24(25)23-9-7-8-22(20)23)16-19(5)10-11-21-12-13-30(21,18(3)4)28(40)42-26(31(33,34)35)32(36,37)38/h17-26H,7-16H2,1-6H3
InChIKeyWULWGTHBYKTIML-UHFFFAOYSA-N
XLogP8.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate (CID 146651600) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate is CC(CCC1CCC1(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C)CC(C)(C(=O)OC1CC2CC1C1CCCC21)C(C)C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate?
The InChIKey is WULWGTHBYKTIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F6O4/c1-17(2)29(6,27(39)41-25-15-20-14-24(25)23-9-7-8-22(20)23)16-19(5)10-11-21-12-13-30(21,18(3)4)28(40)42-26(31(33,34)35)32(36,37)38/h17-26H,7-16H2,1-6H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate has a molecular weight of 610.72 g/mol, XLogP of 8.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-propan-2-yl-2-[3,5,6-trimethyl-5-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)heptyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 146651600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).