benzoic acid;ethylbenzene;formic acid

C16H18O4 — CID 141050688

IUPACbenzoic acid;ethylbenzene;formic acid
SMILESCCc1ccccc1.O=C(O)c1ccccc1.O=CO
InChIInChI=1S/C8H10.C7H6O2.CH2O2/c1-2-8-6-4-3-5-7-8;8-7(9)6-4-2-1-3-5-6;2-1-3/h3-7H,2H2,1H3;1-5H,(H,8,9);1H,(H,2,3)
InChIKeyJVECKPPUKHKAPW-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.33
Rot. Bonds2

About benzoic acid;ethylbenzene;formic acid

benzoic acid;ethylbenzene;formic acid (PubChem CID 141050688) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is benzoic acid;ethylbenzene;formic acid.

Molecular Properties

Compound Namebenzoic acid;ethylbenzene;formic acid
PubChem CID141050688
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namebenzoic acid;ethylbenzene;formic acid
SMILESCCc1ccccc1.O=C(O)c1ccccc1.O=CO
InChIInChI=1S/C8H10.C7H6O2.CH2O2/c1-2-8-6-4-3-5-7-8;8-7(9)6-4-2-1-3-5-6;2-1-3/h3-7H,2H2,1H3;1-5H,(H,8,9);1H,(H,2,3)
InChIKeyJVECKPPUKHKAPW-UHFFFAOYSA-N
XLogP3.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;formic acid
CID 175360098
benzoic acid;formic acid
CID 141027688
benzene;benzoic acid;formic acid;hydrate
CID 141387822
ethylbenzene;4-hydroxybenzoic acid
CID 67658801
acetaldehyde;benzoic acid
CID 142179743
benzoic acid;formamide
CID 23295678
ethylbenzene;1-phenylprop-2-en-1-one
CID 174476898
4-ethylbenzoic acid;formaldehyde
CID 155718391
butane-2,3-dione;ethylbenzene
CID 174875574
3-ethylbenzoic acid;propane
CID 177324794
benzoic acid;formic acid;prop-2-enoic acid
CID 141485306
benzene-1,2,4,5-tetrol;benzoic acid;formic acid
CID 173061475

Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethylbenzene;formic acid?
The IUPAC name of benzoic acid;ethylbenzene;formic acid (CID 141050688) is benzoic acid;ethylbenzene;formic acid.
What is the SMILES notation for benzoic acid;ethylbenzene;formic acid?
The canonical SMILES for benzoic acid;ethylbenzene;formic acid is CCc1ccccc1.O=C(O)c1ccccc1.O=CO.
What is the InChIKey of benzoic acid;ethylbenzene;formic acid?
The InChIKey is JVECKPPUKHKAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H6O2.CH2O2/c1-2-8-6-4-3-5-7-8;8-7(9)6-4-2-1-3-5-6;2-1-3/h3-7H,2H2,1H3;1-5H,(H,8,9);1H,(H,2,3).
What are the key properties of benzoic acid;ethylbenzene;formic acid?
benzoic acid;ethylbenzene;formic acid has a molecular weight of 274.32 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethylbenzene;formic acid is sourced from PubChem (CID 141050688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).