3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane

C34H44O4 — CID 175325122

IUPAC3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane
SMILESCC.Cc1cc(O)c(-c2ccc(O)c(O)c2-c2cc(C3CCCCC3)c(C)cc2O)cc1C1CCCCC1
InChIInChI=1S/C32H38O4.C2H6/c1-19-15-29(34)26(17-24(19)21-9-5-3-6-10-21)23-13-14-28(33)32(36)31(23)27-18-25(20(2)16-30(27)35)22-11-7-4-8-12-22;1-2/h13-18,21-22,33-36H,3-12H2,1-2H3;1-2H3
InChIKeyZBCUSNNQQFWOKD-UHFFFAOYSA-N
MW516.72 g/mol
LogP9.58
Rot. Bonds4

About 3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane

3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane (PubChem CID 175325122) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is 3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane.

Molecular Properties

Compound Name3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane
PubChem CID175325122
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Name3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane
SMILESCC.Cc1cc(O)c(-c2ccc(O)c(O)c2-c2cc(C3CCCCC3)c(C)cc2O)cc1C1CCCCC1
InChIInChI=1S/C32H38O4.C2H6/c1-19-15-29(34)26(17-24(19)21-9-5-3-6-10-21)23-13-14-28(33)32(36)31(23)27-18-25(20(2)16-30(27)35)22-11-7-4-8-12-22;1-2/h13-18,21-22,33-36H,3-12H2,1-2H3;1-2H3
InChIKeyZBCUSNNQQFWOKD-UHFFFAOYSA-N
XLogP9.58
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane?
The IUPAC name of 3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane (CID 175325122) is 3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane.
What is the SMILES notation for 3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane?
The canonical SMILES for 3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane is CC.Cc1cc(O)c(-c2ccc(O)c(O)c2-c2cc(C3CCCCC3)c(C)cc2O)cc1C1CCCCC1.
What is the InChIKey of 3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane?
The InChIKey is ZBCUSNNQQFWOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O4.C2H6/c1-19-15-29(34)26(17-24(19)21-9-5-3-6-10-21)23-13-14-28(33)32(36)31(23)27-18-25(20(2)16-30(27)35)22-11-7-4-8-12-22;1-2/h13-18,21-22,33-36H,3-12H2,1-2H3;1-2H3.
What are the key properties of 3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane?
3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane has a molecular weight of 516.72 g/mol, XLogP of 9.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane is sourced from PubChem (CID 175325122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).