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

C17H28O2 — CID 146600611

IUPAC4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol
SMILESCC(C)(C)CC(C)(c1ccc(O)c(O)c1)C(C)(C)C
InChIInChI=1S/C17H28O2/c1-15(2,3)11-17(7,16(4,5)6)12-8-9-13(18)14(19)10-12/h8-10,18-19H,11H2,1-7H3
InChIKeyHTPZSJCAFYXXNY-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.84
Rot. Bonds2

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

4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol (PubChem CID 146600611) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol
PubChem CID146600611
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol
SMILESCC(C)(C)CC(C)(c1ccc(O)c(O)c1)C(C)(C)C
InChIInChI=1S/C17H28O2/c1-15(2,3)11-17(7,16(4,5)6)12-8-9-13(18)14(19)10-12/h8-10,18-19H,11H2,1-7H3
InChIKeyHTPZSJCAFYXXNY-UHFFFAOYSA-N
XLogP4.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.84
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 4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol?
The IUPAC name of 4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol (CID 146600611) is 4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol?
The canonical SMILES for 4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol is CC(C)(C)CC(C)(c1ccc(O)c(O)c1)C(C)(C)C.
What is the InChIKey of 4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol?
The InChIKey is HTPZSJCAFYXXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-15(2,3)11-17(7,16(4,5)6)12-8-9-13(18)14(19)10-12/h8-10,18-19H,11H2,1-7H3.
What are the key properties of 4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol?
4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol has a molecular weight of 264.41 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol is sourced from PubChem (CID 146600611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).