ethane benzoate

C9H11O2- — CID 91024191

IUPACethane benzoate
SMILESCC.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2/h1-5H,(H,8,9);1-2H3/p-1
InChIKeyLXWZZBDWWCCJDU-UHFFFAOYSA-M
MW151.18 g/mol
LogP1.08
Rot. Bonds1

About ethane benzoate

ethane benzoate (PubChem CID 91024191) has the molecular formula C9H11O2- and a molecular weight of 151.18 g/mol. Its IUPAC name is ethane benzoate.

Molecular Properties

Compound Nameethane benzoate
PubChem CID91024191
Molecular FormulaC9H11O2-
Molecular Weight151.18 g/mol
Exact Mass151.08
IUPAC Nameethane benzoate
SMILESCC.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2/h1-5H,(H,8,9);1-2H3/p-1
InChIKeyLXWZZBDWWCCJDU-UHFFFAOYSA-M
XLogP1.08
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane benzoate?
The IUPAC name of ethane benzoate (CID 91024191) is ethane benzoate.
What is the SMILES notation for ethane benzoate?
The canonical SMILES for ethane benzoate is CC.O=C([O-])c1ccccc1.
What is the InChIKey of ethane benzoate?
The InChIKey is LXWZZBDWWCCJDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2/h1-5H,(H,8,9);1-2H3/p-1.
What are the key properties of ethane benzoate?
ethane benzoate has a molecular weight of 151.18 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane benzoate is sourced from PubChem (CID 91024191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).