3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol

C18H22O2 — CID 88710522

IUPAC3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol
SMILESCC(C)c1cc(O)c(O)c(-c2ccccc2)c1C(C)C
InChIInChI=1S/C18H22O2/c1-11(2)14-10-15(19)18(20)17(16(14)12(3)4)13-8-6-5-7-9-13/h5-12,19-20H,1-4H3
InChIKeyXIWZVJTUPLJTPD-UHFFFAOYSA-N
MW270.37 g/mol
LogP5.01
Rot. Bonds3

About 3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol

3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol (PubChem CID 88710522) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol
PubChem CID88710522
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol
SMILESCC(C)c1cc(O)c(O)c(-c2ccccc2)c1C(C)C
InChIInChI=1S/C18H22O2/c1-11(2)14-10-15(19)18(20)17(16(14)12(3)4)13-8-6-5-7-9-13/h5-12,19-20H,1-4H3
InChIKeyXIWZVJTUPLJTPD-UHFFFAOYSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.37
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 158905708
2-phenyl-3-propan-2-ylphenol
CID 54177325
2-(9H-fluoren-1-yl)-3-phenyl-4,5-di(propan-2-yl)phenol
CID 151547134
5-methyl-6-phenylbenzene-1,2,4-triol
CID 101299657
2-phenyl-3,4-di(propan-2-yl)benzoic acid
CID 70035645
2-methyl-4-phenyl-5-propan-2-ylphenol
CID 174789166
1-[3-ethyl-2-phenyl-4,6-di(propan-2-yl)phenyl]ethanol
CID 22005163
5-methyl-4-phenylbenzene-1,2,3-triol
CID 101299656
3-phenyl-2-propan-2-yl-4-prop-1-en-2-ylphenol
CID 70579546
5-methyl-3-phenyl-2-propan-2-ylphenol
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2-chloro-4-phenyl-6-propan-2-ylphenol
CID 146604618

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol?
The IUPAC name of 3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol (CID 88710522) is 3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol.
What is the SMILES notation for 3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol?
The canonical SMILES for 3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol is CC(C)c1cc(O)c(O)c(-c2ccccc2)c1C(C)C.
What is the InChIKey of 3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol?
The InChIKey is XIWZVJTUPLJTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-11(2)14-10-15(19)18(20)17(16(14)12(3)4)13-8-6-5-7-9-13/h5-12,19-20H,1-4H3.
What are the key properties of 3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol?
3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol has a molecular weight of 270.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol is sourced from PubChem (CID 88710522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).