6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C77H112F6O14 — CID 123414324

IUPAC6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C20H32O2.C16H26O3.C14H20F6O3.C14H16O.C13H18O5/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(21)23-11(7-5-6-8-11)12(22,13(15,16)17)14(18,19)20;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-17H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;22H,4-8H2,1-3H3;4-10,15H,3H2,1-2H3;6-10H,4-5H2,1-3H3
InChIKeyOFBVCGTVTSYKSZ-UHFFFAOYSA-N
MW1375.72 g/mol
LogP17.11
Rot. Bonds16

About 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 123414324) has the molecular formula C77H112F6O14 and a molecular weight of 1375.72 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
PubChem CID123414324
Molecular FormulaC77H112F6O14
Molecular Weight1375.72 g/mol
Exact Mass1374.80
IUPAC Name6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C20H32O2.C16H26O3.C14H20F6O3.C14H16O.C13H18O5/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(21)23-11(7-5-6-8-11)12(22,13(15,16)17)14(18,19)20;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-17H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;22H,4-8H2,1-3H3;4-10,15H,3H2,1-2H3;6-10H,4-5H2,1-3H3
InChIKeyOFBVCGTVTSYKSZ-UHFFFAOYSA-N
XLogP17.11
TPSA201.42 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.72
LogP ≤ 517.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 123414324) is 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1ccc2cc(O)ccc2c1.
What is the InChIKey of 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is OFBVCGTVTSYKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.C16H26O3.C14H20F6O3.C14H16O.C13H18O5/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(21)23-11(7-5-6-8-11)12(22,13(15,16)17)14(18,19)20;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-17H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;22H,4-8H2,1-3H3;4-10,15H,3H2,1-2H3;6-10H,4-5H2,1-3H3.
What are the key properties of 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 1375.72 g/mol, XLogP of 17.11, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 123414324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).