ethane;benzoate

C13H23O2- — CID 90830280

IUPACethane;benzoate
SMILESCC.CC.CC.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.3C2H6/c8-7(9)6-4-2-1-3-5-6;3*1-2/h1-5H,(H,8,9);3*1-2H3/p-1
InChIKeyLQUAJKIKTQSLFN-UHFFFAOYSA-M
MW211.32 g/mol
LogP3.13
Rot. Bonds1

About ethane;benzoate

ethane;benzoate (PubChem CID 90830280) has the molecular formula C13H23O2- and a molecular weight of 211.32 g/mol. Its IUPAC name is ethane;benzoate.

Molecular Properties

Compound Nameethane;benzoate
PubChem CID90830280
Molecular FormulaC13H23O2-
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC Nameethane;benzoate
SMILESCC.CC.CC.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.3C2H6/c8-7(9)6-4-2-1-3-5-6;3*1-2/h1-5H,(H,8,9);3*1-2H3/p-1
InChIKeyLQUAJKIKTQSLFN-UHFFFAOYSA-M
XLogP3.13
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;benzoate
CID 161103305
fluoromethane benzoate
CID 162095004
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
platinum(4+) tetrabenzoate
CID 173022810
cadmium(2+) benzoate
CID 22051861
azanium benzoate
CID 15830

Frequently Asked Questions

What is the IUPAC name of ethane;benzoate?
The IUPAC name of ethane;benzoate (CID 90830280) is ethane;benzoate.
What is the SMILES notation for ethane;benzoate?
The canonical SMILES for ethane;benzoate is CC.CC.CC.O=C([O-])c1ccccc1.
What is the InChIKey of ethane;benzoate?
The InChIKey is LQUAJKIKTQSLFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.3C2H6/c8-7(9)6-4-2-1-3-5-6;3*1-2/h1-5H,(H,8,9);3*1-2H3/p-1.
What are the key properties of ethane;benzoate?
ethane;benzoate has a molecular weight of 211.32 g/mol, XLogP of 3.13, 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 90830280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).