2-ethenylbenzoic acid;prop-1-en-2-ylbenzene

C18H18O2 — CID 174866821

IUPAC2-ethenylbenzoic acid;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.C=Cc1ccccc1C(=O)O
InChIInChI=1S/C9H8O2.C9H10/c1-2-7-5-3-4-6-8(7)9(10)11;1-8(2)9-6-4-3-5-7-9/h2-6H,1H2,(H,10,11);3-7H,1H2,2H3
InChIKeyQNZVKJXVCFRLLG-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.75
Rot. Bonds3

About 2-ethenylbenzoic acid;prop-1-en-2-ylbenzene

2-ethenylbenzoic acid;prop-1-en-2-ylbenzene (PubChem CID 174866821) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-ethenylbenzoic acid;prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name2-ethenylbenzoic acid;prop-1-en-2-ylbenzene
PubChem CID174866821
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name2-ethenylbenzoic acid;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.C=Cc1ccccc1C(=O)O
InChIInChI=1S/C9H8O2.C9H10/c1-2-7-5-3-4-6-8(7)9(10)11;1-8(2)9-6-4-3-5-7-9/h2-6H,1H2,(H,10,11);3-7H,1H2,2H3
InChIKeyQNZVKJXVCFRLLG-UHFFFAOYSA-N
XLogP4.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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sodium;prop-2-enoic acid;prop-1-en-2-ylbenzene;styrene
CID 56843857
1,3-bis(ethenyl)-2-ethylbenzene;prop-1-en-2-ylbenzene
CID 173010088
bis(prop-1-en-2-ylbenzene);styrene
CID 157311042
ethenamine;prop-1-en-2-ylbenzene
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Frequently Asked Questions

What is the IUPAC name of 2-ethenylbenzoic acid;prop-1-en-2-ylbenzene?
The IUPAC name of 2-ethenylbenzoic acid;prop-1-en-2-ylbenzene (CID 174866821) is 2-ethenylbenzoic acid;prop-1-en-2-ylbenzene.
What is the SMILES notation for 2-ethenylbenzoic acid;prop-1-en-2-ylbenzene?
The canonical SMILES for 2-ethenylbenzoic acid;prop-1-en-2-ylbenzene is C=C(C)c1ccccc1.C=Cc1ccccc1C(=O)O.
What is the InChIKey of 2-ethenylbenzoic acid;prop-1-en-2-ylbenzene?
The InChIKey is QNZVKJXVCFRLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C9H10/c1-2-7-5-3-4-6-8(7)9(10)11;1-8(2)9-6-4-3-5-7-9/h2-6H,1H2,(H,10,11);3-7H,1H2,2H3.
What are the key properties of 2-ethenylbenzoic acid;prop-1-en-2-ylbenzene?
2-ethenylbenzoic acid;prop-1-en-2-ylbenzene has a molecular weight of 266.34 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbenzoic acid;prop-1-en-2-ylbenzene is sourced from PubChem (CID 174866821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).