4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride

C44H65ClO4 — CID 158432629

IUPAC4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride
SMILESCC(=O)CCC1C(C)CCCC1(C)C.CC1CCCC(C)(C)C1CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.Cl.Oc1ccccc1
InChIInChI=1S/C25H34O2.C13H24O.C6H6O.ClH/c1-18-6-5-16-24(2,3)23(18)15-17-25(4,19-7-11-21(26)12-8-19)20-9-13-22(27)14-10-20;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;7-6-4-2-1-3-5-6;/h7-14,18,23,26-27H,5-6,15-17H2,1-4H3;10,12H,5-9H2,1-4H3;1-5,7H;1H
InChIKeyXGUFAQYZDXYCQK-UHFFFAOYSA-N
MW693.45 g/mol
LogP12.28
Rot. Bonds8

About 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride

4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride (PubChem CID 158432629) has the molecular formula C44H65ClO4 and a molecular weight of 693.45 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride
PubChem CID158432629
Molecular FormulaC44H65ClO4
Molecular Weight693.45 g/mol
Exact Mass692.46
IUPAC Name4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride
SMILESCC(=O)CCC1C(C)CCCC1(C)C.CC1CCCC(C)(C)C1CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.Cl.Oc1ccccc1
InChIInChI=1S/C25H34O2.C13H24O.C6H6O.ClH/c1-18-6-5-16-24(2,3)23(18)15-17-25(4,19-7-11-21(26)12-8-19)20-9-13-22(27)14-10-20;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;7-6-4-2-1-3-5-6;/h7-14,18,23,26-27H,5-6,15-17H2,1-4H3;10,12H,5-9H2,1-4H3;1-5,7H;1H
InChIKeyXGUFAQYZDXYCQK-UHFFFAOYSA-N
XLogP12.28
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.45
LogP ≤ 512.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride?
The IUPAC name of 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride (CID 158432629) is 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride is CC(=O)CCC1C(C)CCCC1(C)C.CC1CCCC(C)(C)C1CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.Cl.Oc1ccccc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride?
The InChIKey is XGUFAQYZDXYCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2.C13H24O.C6H6O.ClH/c1-18-6-5-16-24(2,3)23(18)15-17-25(4,19-7-11-21(26)12-8-19)20-9-13-22(27)14-10-20;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;7-6-4-2-1-3-5-6;/h7-14,18,23,26-27H,5-6,15-17H2,1-4H3;10,12H,5-9H2,1-4H3;1-5,7H;1H.
What are the key properties of 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride?
4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride has a molecular weight of 693.45 g/mol, XLogP of 12.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride is sourced from PubChem (CID 158432629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).