4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol

C30H36O3 — CID 139952328

IUPAC4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol
SMILESCCC(C)CC(c1ccc(O)cc1)C1CCC(c2ccc(O)cc2)(c2ccc(O)cc2)CC1
InChIInChI=1S/C30H36O3/c1-3-21(2)20-29(22-4-10-26(31)11-5-22)23-16-18-30(19-17-23,24-6-12-27(32)13-7-24)25-8-14-28(33)15-9-25/h4-15,21,23,29,31-33H,3,16-20H2,1-2H3
InChIKeyFKOIBDICSSVRHO-UHFFFAOYSA-N
MW444.62 g/mol
LogP7.50
Rot. Bonds7

About 4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol

4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol (PubChem CID 139952328) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol.

Molecular Properties

Compound Name4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol
PubChem CID139952328
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol
SMILESCCC(C)CC(c1ccc(O)cc1)C1CCC(c2ccc(O)cc2)(c2ccc(O)cc2)CC1
InChIInChI=1S/C30H36O3/c1-3-21(2)20-29(22-4-10-26(31)11-5-22)23-16-18-30(19-17-23,24-6-12-27(32)13-7-24)25-8-14-28(33)15-9-25/h4-15,21,23,29,31-33H,3,16-20H2,1-2H3
InChIKeyFKOIBDICSSVRHO-UHFFFAOYSA-N
XLogP7.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol?
The IUPAC name of 4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol (CID 139952328) is 4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol.
What is the SMILES notation for 4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol?
The canonical SMILES for 4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol is CCC(C)CC(c1ccc(O)cc1)C1CCC(c2ccc(O)cc2)(c2ccc(O)cc2)CC1.
What is the InChIKey of 4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol?
The InChIKey is FKOIBDICSSVRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O3/c1-3-21(2)20-29(22-4-10-26(31)11-5-22)23-16-18-30(19-17-23,24-6-12-27(32)13-7-24)25-8-14-28(33)15-9-25/h4-15,21,23,29,31-33H,3,16-20H2,1-2H3.
What are the key properties of 4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol?
4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol has a molecular weight of 444.62 g/mol, XLogP of 7.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4,4-bis(4-hydroxyphenyl)cyclohexyl]-3-methylpentyl]phenol is sourced from PubChem (CID 139952328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).