5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol

C17H28O4 — CID 54296084

IUPAC5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol
SMILESCCCCC(CC)OCC(O)COc1ccc(C)c(O)c1
InChIInChI=1S/C17H28O4/c1-4-6-7-15(5-2)20-11-14(18)12-21-16-9-8-13(3)17(19)10-16/h8-10,14-15,18-19H,4-7,11-12H2,1-3H3
InChIKeyLTAJEHQLWYUVCY-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.43
Rot. Bonds10

About 5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol

5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol (PubChem CID 54296084) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol.

Molecular Properties

Compound Name5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol
PubChem CID54296084
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol
SMILESCCCCC(CC)OCC(O)COc1ccc(C)c(O)c1
InChIInChI=1S/C17H28O4/c1-4-6-7-15(5-2)20-11-14(18)12-21-16-9-8-13(3)17(19)10-16/h8-10,14-15,18-19H,4-7,11-12H2,1-3H3
InChIKeyLTAJEHQLWYUVCY-UHFFFAOYSA-N
XLogP3.43
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol?
The IUPAC name of 5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol (CID 54296084) is 5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol.
What is the SMILES notation for 5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol?
The canonical SMILES for 5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol is CCCCC(CC)OCC(O)COc1ccc(C)c(O)c1.
What is the InChIKey of 5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol?
The InChIKey is LTAJEHQLWYUVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-6-7-15(5-2)20-11-14(18)12-21-16-9-8-13(3)17(19)10-16/h8-10,14-15,18-19H,4-7,11-12H2,1-3H3.
What are the key properties of 5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol?
5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol has a molecular weight of 296.41 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol is sourced from PubChem (CID 54296084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).