5-hydroxyhexan-2-yl benzoate

C13H18O3 — CID 10933048

IUPAC5-hydroxyhexan-2-yl benzoate
SMILESCC(O)CCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-10(14)8-9-11(2)16-13(15)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyZZMYTHQGHMELAQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.39
Rot. Bonds5

About 5-hydroxyhexan-2-yl benzoate

5-hydroxyhexan-2-yl benzoate (PubChem CID 10933048) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 5-hydroxyhexan-2-yl benzoate.

Molecular Properties

Compound Name5-hydroxyhexan-2-yl benzoate
PubChem CID10933048
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name5-hydroxyhexan-2-yl benzoate
SMILESCC(O)CCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-10(14)8-9-11(2)16-13(15)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyZZMYTHQGHMELAQ-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhexan-2-yl benzoate?
The IUPAC name of 5-hydroxyhexan-2-yl benzoate (CID 10933048) is 5-hydroxyhexan-2-yl benzoate.
What is the SMILES notation for 5-hydroxyhexan-2-yl benzoate?
The canonical SMILES for 5-hydroxyhexan-2-yl benzoate is CC(O)CCC(C)OC(=O)c1ccccc1.
What is the InChIKey of 5-hydroxyhexan-2-yl benzoate?
The InChIKey is ZZMYTHQGHMELAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(14)8-9-11(2)16-13(15)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3.
What are the key properties of 5-hydroxyhexan-2-yl benzoate?
5-hydroxyhexan-2-yl benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhexan-2-yl benzoate is sourced from PubChem (CID 10933048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).