ethane;benzoate

C11H17O2- — CID 161103305

IUPACethane;benzoate
SMILESCC.CC.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.2C2H6/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);2*1-2H3/p-1
InChIKeyUISIEEZYFLEOKU-UHFFFAOYSA-M
MW181.25 g/mol
LogP2.10
Rot. Bonds1

About ethane;benzoate

ethane;benzoate (PubChem CID 161103305) has the molecular formula C11H17O2- and a molecular weight of 181.25 g/mol. Its IUPAC name is ethane;benzoate.

Molecular Properties

Compound Nameethane;benzoate
PubChem CID161103305
Molecular FormulaC11H17O2-
Molecular Weight181.25 g/mol
Exact Mass181.12
IUPAC Nameethane;benzoate
SMILESCC.CC.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.2C2H6/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);2*1-2H3/p-1
InChIKeyUISIEEZYFLEOKU-UHFFFAOYSA-M
XLogP2.10
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;benzoate
CID 90830280
fluoromethane benzoate
CID 162095004
barium(2+) benzoate
CID 22608800
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
platinum(4+) tetrabenzoate
CID 173022810
cadmium(2+) benzoate
CID 22051861
azanium benzoate
CID 15830
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421

Frequently Asked Questions

What is the IUPAC name of ethane;benzoate?
The IUPAC name of ethane;benzoate (CID 161103305) is ethane;benzoate.
What is the SMILES notation for ethane;benzoate?
The canonical SMILES for ethane;benzoate is CC.CC.O=C([O-])c1ccccc1.
What is the InChIKey of ethane;benzoate?
The InChIKey is UISIEEZYFLEOKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.2C2H6/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);2*1-2H3/p-1.
What are the key properties of ethane;benzoate?
ethane;benzoate has a molecular weight of 181.25 g/mol, XLogP of 2.10, 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 161103305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).