2-[2-[(E)-but-2-enoxy]phenyl]acetic acid

C12H14O3 — CID 80742416

IUPAC2-[2-[(E)-but-2-enoxy]phenyl]acetic acid
SMILESC/C=C/COc1ccccc1CC(=O)O
InChIInChI=1S/C12H14O3/c1-2-3-8-15-11-7-5-4-6-10(11)9-12(13)14/h2-7H,8-9H2,1H3,(H,13,14)/b3-2+
InChIKeyQNSMCBLLVUHGGP-NSCUHMNNSA-N
MW206.24 g/mol
LogP2.27
Rot. Bonds5

About 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid

2-[2-[(E)-but-2-enoxy]phenyl]acetic acid (PubChem CID 80742416) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-but-2-enoxy]phenyl]acetic acid
PubChem CID80742416
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-[2-[(E)-but-2-enoxy]phenyl]acetic acid
SMILESC/C=C/COc1ccccc1CC(=O)O
InChIInChI=1S/C12H14O3/c1-2-3-8-15-11-7-5-4-6-10(11)9-12(13)14/h2-7H,8-9H2,1H3,(H,13,14)/b3-2+
InChIKeyQNSMCBLLVUHGGP-NSCUHMNNSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-but-2-enoxy]-2-methylbenzene
CID 60773432
(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid
CID 63653773
2-[2-[2-(carboxymethyl)phenoxy]phenyl]acetic acid
CID 14801619
1-bromo-2-[(E)-but-2-enoxy]benzene
CID 13357581
2-[2-(3-hydroxypropoxy)phenyl]acetic acid
CID 80742548
but-2-enoxybenzene
CID 564963
2,3-bis[2-[(E)-but-2-enoxy]phenyl]butane-2,3-diol
CID 12072336
1-[[(E)-but-2-enoxy]methyl]-2-[2-[2-[[(E)-but-2-enoxy]methyl]phenoxy]ethoxy]benzene
CID 102197349
1-[2-[(E)-but-2-enoxy]phenyl]ethanol
CID 43504052
2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid
CID 87203148
2-hexa-2,4-dienoxybenzoic acid
CID 91084675
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid (CID 80742416) is 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid is C/C=C/COc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid?
The InChIKey is QNSMCBLLVUHGGP-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-3-8-15-11-7-5-4-6-10(11)9-12(13)14/h2-7H,8-9H2,1H3,(H,13,14)/b3-2+.
What are the key properties of 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid?
2-[2-[(E)-but-2-enoxy]phenyl]acetic acid has a molecular weight of 206.24 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-but-2-enoxy]phenyl]acetic acid is sourced from PubChem (CID 80742416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).