3-(1-ethoxyethenyl)-5-methylbenzoic acid

C12H14O3 — CID 165467871

IUPAC3-(1-ethoxyethenyl)-5-methylbenzoic acid
SMILESC=C(OCC)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C12H14O3/c1-4-15-9(3)10-5-8(2)6-11(7-10)12(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyDJDDVUJFSGEBIB-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.70
Rot. Bonds4

About 3-(1-ethoxyethenyl)-5-methylbenzoic acid

3-(1-ethoxyethenyl)-5-methylbenzoic acid (PubChem CID 165467871) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(1-ethoxyethenyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-ethoxyethenyl)-5-methylbenzoic acid
PubChem CID165467871
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(1-ethoxyethenyl)-5-methylbenzoic acid
SMILESC=C(OCC)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C12H14O3/c1-4-15-9(3)10-5-8(2)6-11(7-10)12(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyDJDDVUJFSGEBIB-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
CID 88750516
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene
CID 174704003
hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
CID 174402380
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
methyl 4-(1-ethoxyethenyl)-2-methylbenzoate
CID 126751882
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid
CID 174277093
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
CID 159591173
azane;benzene-1,3,5-tricarboxylic acid;ethanol;hydrate
CID 174956710

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethenyl)-5-methylbenzoic acid?
The IUPAC name of 3-(1-ethoxyethenyl)-5-methylbenzoic acid (CID 165467871) is 3-(1-ethoxyethenyl)-5-methylbenzoic acid.
What is the SMILES notation for 3-(1-ethoxyethenyl)-5-methylbenzoic acid?
The canonical SMILES for 3-(1-ethoxyethenyl)-5-methylbenzoic acid is C=C(OCC)c1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3-(1-ethoxyethenyl)-5-methylbenzoic acid?
The InChIKey is DJDDVUJFSGEBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-15-9(3)10-5-8(2)6-11(7-10)12(13)14/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(1-ethoxyethenyl)-5-methylbenzoic acid?
3-(1-ethoxyethenyl)-5-methylbenzoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethenyl)-5-methylbenzoic acid is sourced from PubChem (CID 165467871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).