benzoic acid;ethyl formate

C10H12O4 — CID 158867459

IUPACbenzoic acid;ethyl formate
SMILESCCOC=O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C3H6O2/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4/h1-5H,(H,8,9);3H,2H2,1H3
InChIKeyJBKOMTBETKSIGE-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.56
Rot. Bonds3

About benzoic acid;ethyl formate

benzoic acid;ethyl formate (PubChem CID 158867459) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is benzoic acid;ethyl formate.

Molecular Properties

Compound Namebenzoic acid;ethyl formate
PubChem CID158867459
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namebenzoic acid;ethyl formate
SMILESCCOC=O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C3H6O2/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4/h1-5H,(H,8,9);3H,2H2,1H3
InChIKeyJBKOMTBETKSIGE-UHFFFAOYSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzoic acid;ethyl formate 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

benzoic acid;ethyl formate;propanoic acid
CID 158740567
acetic acid;ethyl formate;toluene
CID 160542661
acetaldehyde;benzoic acid
CID 142179743
ethylbenzene;ethyl formate
CID 123765960
ethyl formate;phenoxybenzene
CID 174262860
ethyl formate;2-methylbutan-2-ylbenzene
CID 174608198
benzoic acid;formic acid
CID 175360098
benzoic acid;formic acid
CID 141027688
benzoic acid;methanol
CID 67901482
bromomethylbenzene;ethyl formate
CID 160682480
benzoic acid;ethylbenzene;formic acid
CID 141050688
benzoic acid;bis(propan-1-ol)
CID 175024841

Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethyl formate?
The IUPAC name of benzoic acid;ethyl formate (CID 158867459) is benzoic acid;ethyl formate.
What is the SMILES notation for benzoic acid;ethyl formate?
The canonical SMILES for benzoic acid;ethyl formate is CCOC=O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ethyl formate?
The InChIKey is JBKOMTBETKSIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C3H6O2/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4/h1-5H,(H,8,9);3H,2H2,1H3.
What are the key properties of benzoic acid;ethyl formate?
benzoic acid;ethyl formate has a molecular weight of 196.20 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethyl formate is sourced from PubChem (CID 158867459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).