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

C17H28O2 — CID 141172794

IUPAC3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
SMILESCC(C)c1cc(C(C)(C)CC(C)(C)C)cc(O)c1O
InChIInChI=1S/C17H28O2/c1-11(2)13-8-12(9-14(18)15(13)19)17(6,7)10-16(3,4)5/h8-9,11,18-19H,10H2,1-7H3
InChIKeyIZCZSYBSOAKBLN-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.93
Rot. Bonds3

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

3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol (PubChem CID 141172794) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
PubChem CID141172794
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
SMILESCC(C)c1cc(C(C)(C)CC(C)(C)C)cc(O)c1O
InChIInChI=1S/C17H28O2/c1-11(2)13-8-12(9-14(18)15(13)19)17(6,7)10-16(3,4)5/h8-9,11,18-19H,10H2,1-7H3
InChIKeyIZCZSYBSOAKBLN-UHFFFAOYSA-N
XLogP4.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol?
The IUPAC name of 3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol (CID 141172794) is 3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol.
What is the SMILES notation for 3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol?
The canonical SMILES for 3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol is CC(C)c1cc(C(C)(C)CC(C)(C)C)cc(O)c1O.
What is the InChIKey of 3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol?
The InChIKey is IZCZSYBSOAKBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-11(2)13-8-12(9-14(18)15(13)19)17(6,7)10-16(3,4)5/h8-9,11,18-19H,10H2,1-7H3.
What are the key properties of 3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol?
3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol has a molecular weight of 264.41 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol is sourced from PubChem (CID 141172794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).