1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol

C18H28O2 — CID 134285685

IUPAC1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol
SMILESCC(c1ccc(C2(O)CCC(O)CC2)cc1)C(C)(C)C
InChIInChI=1S/C18H28O2/c1-13(17(2,3)4)14-5-7-15(8-6-14)18(20)11-9-16(19)10-12-18/h5-8,13,16,19-20H,9-12H2,1-4H3
InChIKeySOYSRUOKHQRJMA-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.96
Rot. Bonds2

About 1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol

1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol (PubChem CID 134285685) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol
PubChem CID134285685
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol
SMILESCC(c1ccc(C2(O)CCC(O)CC2)cc1)C(C)(C)C
InChIInChI=1S/C18H28O2/c1-13(17(2,3)4)14-5-7-15(8-6-14)18(20)11-9-16(19)10-12-18/h5-8,13,16,19-20H,9-12H2,1-4H3
InChIKeySOYSRUOKHQRJMA-UHFFFAOYSA-N
XLogP3.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol?
The IUPAC name of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol (CID 134285685) is 1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol.
What is the SMILES notation for 1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol is CC(c1ccc(C2(O)CCC(O)CC2)cc1)C(C)(C)C.
What is the InChIKey of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol?
The InChIKey is SOYSRUOKHQRJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-13(17(2,3)4)14-5-7-15(8-6-14)18(20)11-9-16(19)10-12-18/h5-8,13,16,19-20H,9-12H2,1-4H3.
What are the key properties of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol?
1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol has a molecular weight of 276.42 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbutan-2-yl)phenyl]cyclohexane-1,4-diol is sourced from PubChem (CID 134285685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).