benzoic acid;ethene

C11H14O2 — CID 160765727

IUPACbenzoic acid;ethene
SMILESC=C.C=C.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2C2H4/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);2*1-2H2
InChIKeyRYQUYIWNPLKIBS-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.99
Rot. Bonds1

About benzoic acid;ethene

benzoic acid;ethene (PubChem CID 160765727) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is benzoic acid;ethene.

Molecular Properties

Compound Namebenzoic acid;ethene
PubChem CID160765727
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namebenzoic acid;ethene
SMILESC=C.C=C.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2C2H4/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);2*1-2H2
InChIKeyRYQUYIWNPLKIBS-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 173067464
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Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethene?
The IUPAC name of benzoic acid;ethene (CID 160765727) is benzoic acid;ethene.
What is the SMILES notation for benzoic acid;ethene?
The canonical SMILES for benzoic acid;ethene is C=C.C=C.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ethene?
The InChIKey is RYQUYIWNPLKIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.2C2H4/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);2*1-2H2.
What are the key properties of benzoic acid;ethene?
benzoic acid;ethene has a molecular weight of 178.23 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethene is sourced from PubChem (CID 160765727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).