4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol

C36H40O4 — CID 174963277

IUPAC4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol
SMILESOc1ccc(C2(c3ccc(O)cc3)CCCCCCCCCCC2(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C36H40O4/c37-31-17-9-27(10-18-31)35(28-11-19-32(38)20-12-28)25-7-5-3-1-2-4-6-8-26-36(35,29-13-21-33(39)22-14-29)30-15-23-34(40)24-16-30/h9-24,37-40H,1-8,25-26H2
InChIKeyJQNBEGUSGVZXKC-UHFFFAOYSA-N
MW536.71 g/mol
LogP8.70
Rot. Bonds4

About 4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol

4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol (PubChem CID 174963277) has the molecular formula C36H40O4 and a molecular weight of 536.71 g/mol. Its IUPAC name is 4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol.

Molecular Properties

Compound Name4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol
PubChem CID174963277
Molecular FormulaC36H40O4
Molecular Weight536.71 g/mol
Exact Mass536.29
IUPAC Name4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol
SMILESOc1ccc(C2(c3ccc(O)cc3)CCCCCCCCCCC2(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C36H40O4/c37-31-17-9-27(10-18-31)35(28-11-19-32(38)20-12-28)25-7-5-3-1-2-4-6-8-26-36(35,29-13-21-33(39)22-14-29)30-15-23-34(40)24-16-30/h9-24,37-40H,1-8,25-26H2
InChIKeyJQNBEGUSGVZXKC-UHFFFAOYSA-N
XLogP8.70
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 58.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol?
The IUPAC name of 4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol (CID 174963277) is 4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol.
What is the SMILES notation for 4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol?
The canonical SMILES for 4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol is Oc1ccc(C2(c3ccc(O)cc3)CCCCCCCCCCC2(c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol?
The InChIKey is JQNBEGUSGVZXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O4/c37-31-17-9-27(10-18-31)35(28-11-19-32(38)20-12-28)25-7-5-3-1-2-4-6-8-26-36(35,29-13-21-33(39)22-14-29)30-15-23-34(40)24-16-30/h9-24,37-40H,1-8,25-26H2.
What are the key properties of 4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol?
4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol has a molecular weight of 536.71 g/mol, XLogP of 8.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2,2-tris(4-hydroxyphenyl)cyclododecyl]phenol is sourced from PubChem (CID 174963277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).