3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate)

C58H88F4O9 — CID 158228004

IUPAC3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate)
SMILESCC(C)(C)c1ccc(C(CCO)CCO)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(CCO)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H24O2.C15H24O.2C14H20F2O3/c1-15(2,3)14-6-4-12(5-7-14)13(8-10-16)9-11-17;1-5-12(10-11-16)13-6-8-14(9-7-13)15(2,3)4;2*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13/h4-7,13,16-17H,8-11H2,1-3H3;6-9,12,16H,5,10-11H2,1-4H3;2*9-10,18H,2-8H2,1H3
InChIKeyGEAQQPNPIBSXDP-UHFFFAOYSA-N
MW1005.32 g/mol
LogP11.72
Rot. Bonds15

About 3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate)

3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate) (PubChem CID 158228004) has the molecular formula C58H88F4O9 and a molecular weight of 1005.32 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate).

Molecular Properties

Compound Name3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate)
PubChem CID158228004
Molecular FormulaC58H88F4O9
Molecular Weight1005.32 g/mol
Exact Mass1004.64
IUPAC Name3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate)
SMILESCC(C)(C)c1ccc(C(CCO)CCO)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(CCO)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H24O2.C15H24O.2C14H20F2O3/c1-15(2,3)14-6-4-12(5-7-14)13(8-10-16)9-11-17;1-5-12(10-11-16)13-6-8-14(9-7-13)15(2,3)4;2*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13/h4-7,13,16-17H,8-11H2,1-3H3;6-9,12,16H,5,10-11H2,1-4H3;2*9-10,18H,2-8H2,1H3
InChIKeyGEAQQPNPIBSXDP-UHFFFAOYSA-N
XLogP11.72
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.32
LogP ≤ 511.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate)?
The IUPAC name of 3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate) (CID 158228004) is 3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate).
What is the SMILES notation for 3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate)?
The canonical SMILES for 3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate) is CC(C)(C)c1ccc(C(CCO)CCO)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(CCO)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate)?
The InChIKey is GEAQQPNPIBSXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.C15H24O.2C14H20F2O3/c1-15(2,3)14-6-4-12(5-7-14)13(8-10-16)9-11-17;1-5-12(10-11-16)13-6-8-14(9-7-13)15(2,3)4;2*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13/h4-7,13,16-17H,8-11H2,1-3H3;6-9,12,16H,5,10-11H2,1-4H3;2*9-10,18H,2-8H2,1H3.
What are the key properties of 3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate)?
3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate) has a molecular weight of 1005.32 g/mol, XLogP of 11.72, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)pentane-1,5-diol;3-(4-tert-butylphenyl)pentan-1-ol;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate) is sourced from PubChem (CID 158228004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).