4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol

C14H22O2 — CID 123221463

IUPAC4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol
SMILESCCC(CC(C)(C)C)c1ccc(O)cc1O
InChIInChI=1S/C14H22O2/c1-5-10(9-14(2,3)4)12-7-6-11(15)8-13(12)16/h6-8,10,15-16H,5,9H2,1-4H3
InChIKeyGLMKFFWPRZRMRU-UHFFFAOYSA-N
MW222.33 g/mol
LogP4.03
Rot. Bonds3

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

4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol (PubChem CID 123221463) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol
PubChem CID123221463
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol
SMILESCCC(CC(C)(C)C)c1ccc(O)cc1O
InChIInChI=1S/C14H22O2/c1-5-10(9-14(2,3)4)12-7-6-11(15)8-13(12)16/h6-8,10,15-16H,5,9H2,1-4H3
InChIKeyGLMKFFWPRZRMRU-UHFFFAOYSA-N
XLogP4.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol?
The IUPAC name of 4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol (CID 123221463) is 4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol?
The canonical SMILES for 4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol is CCC(CC(C)(C)C)c1ccc(O)cc1O.
What is the InChIKey of 4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol?
The InChIKey is GLMKFFWPRZRMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-10(9-14(2,3)4)12-7-6-11(15)8-13(12)16/h6-8,10,15-16H,5,9H2,1-4H3.
What are the key properties of 4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol?
4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol has a molecular weight of 222.33 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylhexan-3-yl)benzene-1,3-diol is sourced from PubChem (CID 123221463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).