2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol

C25H40O2 — CID 71664628

IUPAC2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol
SMILESCCCCC(C)(C)c1cc(O)c(C2CCC(C3CCCCC3)CC2)c(O)c1
InChIInChI=1S/C25H40O2/c1-4-5-15-25(2,3)21-16-22(26)24(23(27)17-21)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h16-20,26-27H,4-15H2,1-3H3
InChIKeyNVHBBKFKIBENCY-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.42
Rot. Bonds6

About 2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol

2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol (PubChem CID 71664628) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol
PubChem CID71664628
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol
SMILESCCCCC(C)(C)c1cc(O)c(C2CCC(C3CCCCC3)CC2)c(O)c1
InChIInChI=1S/C25H40O2/c1-4-5-15-25(2,3)21-16-22(26)24(23(27)17-21)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h16-20,26-27H,4-15H2,1-3H3
InChIKeyNVHBBKFKIBENCY-UHFFFAOYSA-N
XLogP7.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol?
The IUPAC name of 2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol (CID 71664628) is 2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol.
What is the SMILES notation for 2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol?
The canonical SMILES for 2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol is CCCCC(C)(C)c1cc(O)c(C2CCC(C3CCCCC3)CC2)c(O)c1.
What is the InChIKey of 2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol?
The InChIKey is NVHBBKFKIBENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-4-5-15-25(2,3)21-16-22(26)24(23(27)17-21)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h16-20,26-27H,4-15H2,1-3H3.
What are the key properties of 2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol?
2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol has a molecular weight of 372.59 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol is sourced from PubChem (CID 71664628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).