hexan-3-yl benzoate

C13H18O2 — CID 45108325

IUPAChexan-3-yl benzoate
SMILESCCCC(CC)OC(=O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3
InChIKeyZUUPNDANIDMUPX-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.42
Rot. Bonds5

About hexan-3-yl benzoate

hexan-3-yl benzoate (PubChem CID 45108325) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is hexan-3-yl benzoate.

Molecular Properties

Compound Namehexan-3-yl benzoate
PubChem CID45108325
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Namehexan-3-yl benzoate
SMILESCCCC(CC)OC(=O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3
InChIKeyZUUPNDANIDMUPX-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of hexan-3-yl benzoate?
The IUPAC name of hexan-3-yl benzoate (CID 45108325) is hexan-3-yl benzoate.
What is the SMILES notation for hexan-3-yl benzoate?
The canonical SMILES for hexan-3-yl benzoate is CCCC(CC)OC(=O)c1ccccc1.
What is the InChIKey of hexan-3-yl benzoate?
The InChIKey is ZUUPNDANIDMUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3.
What are the key properties of hexan-3-yl benzoate?
hexan-3-yl benzoate has a molecular weight of 206.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl benzoate is sourced from PubChem (CID 45108325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).