3-ethenyl-2-ethylbenzoic acid

C11H12O2 — CID 70289721

IUPAC3-ethenyl-2-ethylbenzoic acid
SMILESC=Cc1cccc(C(=O)O)c1CC
InChIInChI=1S/C11H12O2/c1-3-8-6-5-7-10(11(12)13)9(8)4-2/h3,5-7H,1,4H2,2H3,(H,12,13)
InChIKeyNLSQFBGWDIZMFW-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.59
Rot. Bonds3

About 3-ethenyl-2-ethylbenzoic acid

3-ethenyl-2-ethylbenzoic acid (PubChem CID 70289721) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-ethenyl-2-ethylbenzoic acid.

Molecular Properties

Compound Name3-ethenyl-2-ethylbenzoic acid
PubChem CID70289721
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3-ethenyl-2-ethylbenzoic acid
SMILESC=Cc1cccc(C(=O)O)c1CC
InChIInChI=1S/C11H12O2/c1-3-8-6-5-7-10(11(12)13)9(8)4-2/h3,5-7H,1,4H2,2H3,(H,12,13)
InChIKeyNLSQFBGWDIZMFW-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethenylbenzoic acid;europium
CID 174925184
2-ethenylbenzene-1,3-dicarboxylic acid
CID 141248980
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
3-borono-2-ethylbenzoic acid
CID 69482595
3-amino-2-ethylbenzoic acid
CID 18185344
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-ethyl-3-iodobenzoic acid
CID 22121847
calcium;2-ethenylbenzoic acid;hydride
CID 174462542
benzoic acid;2-ethenylbenzoic acid
CID 158841861
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
1,3-bis(ethenyl)-2-ethylbenzene;prop-1-en-2-ylbenzene
CID 173010088
2-ethyl-3-(2-hydroxypropan-2-yl)benzoic acid
CID 57076589

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-ethylbenzoic acid?
The IUPAC name of 3-ethenyl-2-ethylbenzoic acid (CID 70289721) is 3-ethenyl-2-ethylbenzoic acid.
What is the SMILES notation for 3-ethenyl-2-ethylbenzoic acid?
The canonical SMILES for 3-ethenyl-2-ethylbenzoic acid is C=Cc1cccc(C(=O)O)c1CC.
What is the InChIKey of 3-ethenyl-2-ethylbenzoic acid?
The InChIKey is NLSQFBGWDIZMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-8-6-5-7-10(11(12)13)9(8)4-2/h3,5-7H,1,4H2,2H3,(H,12,13).
What are the key properties of 3-ethenyl-2-ethylbenzoic acid?
3-ethenyl-2-ethylbenzoic acid has a molecular weight of 176.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-ethylbenzoic acid is sourced from PubChem (CID 70289721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).