benzoic acid;ethane;ethene

C11H16O2 — CID 143334069

IUPACbenzoic acid;ethane;ethene
SMILESC=C.CC.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C2H6.C2H4/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);1-2H3;1-2H2
InChIKeyIDJDVIRVLRWVKE-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.21
Rot. Bonds1

About benzoic acid;ethane;ethene

benzoic acid;ethane;ethene (PubChem CID 143334069) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is benzoic acid;ethane;ethene.

Molecular Properties

Compound Namebenzoic acid;ethane;ethene
PubChem CID143334069
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namebenzoic acid;ethane;ethene
SMILESC=C.CC.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C2H6.C2H4/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);1-2H3;1-2H2
InChIKeyIDJDVIRVLRWVKE-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethane;ethene?
The IUPAC name of benzoic acid;ethane;ethene (CID 143334069) is benzoic acid;ethane;ethene.
What is the SMILES notation for benzoic acid;ethane;ethene?
The canonical SMILES for benzoic acid;ethane;ethene is C=C.CC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ethane;ethene?
The InChIKey is IDJDVIRVLRWVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C2H6.C2H4/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);1-2H3;1-2H2.
What are the key properties of benzoic acid;ethane;ethene?
benzoic acid;ethane;ethene has a molecular weight of 180.25 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethane;ethene is sourced from PubChem (CID 143334069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).