(E)-4-(3-ethoxyphenoxy)but-2-enoic acid

C12H14O4 — CID 62341931

IUPAC(E)-4-(3-ethoxyphenoxy)but-2-enoic acid
SMILESCCOc1cccc(OC/C=C/C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-2-15-10-5-3-6-11(9-10)16-8-4-7-12(13)14/h3-7,9H,2,8H2,1H3,(H,13,14)/b7-4+
InChIKeySITRXBPBAKCYGZ-QPJJXVBHSA-N
MW222.24 g/mol
LogP2.10
Rot. Bonds6

About (E)-4-(3-ethoxyphenoxy)but-2-enoic acid

(E)-4-(3-ethoxyphenoxy)but-2-enoic acid (PubChem CID 62341931) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (E)-4-(3-ethoxyphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-ethoxyphenoxy)but-2-enoic acid
PubChem CID62341931
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(E)-4-(3-ethoxyphenoxy)but-2-enoic acid
SMILESCCOc1cccc(OC/C=C/C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-2-15-10-5-3-6-11(9-10)16-8-4-7-12(13)14/h3-7,9H,2,8H2,1H3,(H,13,14)/b7-4+
InChIKeySITRXBPBAKCYGZ-QPJJXVBHSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-fluorophenoxy)but-2-enoic acid
CID 62342887
(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid
CID 62343701
4-(3-cyanophenoxy)but-2-enoic acid
CID 76940598
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
(E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid
CID 59498199
(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid
CID 29018429
4-(3,5-difluorophenoxy)but-2-enoic acid
CID 76949345
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
(E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid
CID 65203874
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid
CID 62344099
(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid
CID 107663461
N-benzyl-2-(3-ethoxyanilino)-N-methylacetamide
CID 54824566

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-ethoxyphenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(3-ethoxyphenoxy)but-2-enoic acid (CID 62341931) is (E)-4-(3-ethoxyphenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-ethoxyphenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-ethoxyphenoxy)but-2-enoic acid is CCOc1cccc(OC/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-(3-ethoxyphenoxy)but-2-enoic acid?
The InChIKey is SITRXBPBAKCYGZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-15-10-5-3-6-11(9-10)16-8-4-7-12(13)14/h3-7,9H,2,8H2,1H3,(H,13,14)/b7-4+.
What are the key properties of (E)-4-(3-ethoxyphenoxy)but-2-enoic acid?
(E)-4-(3-ethoxyphenoxy)but-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-ethoxyphenoxy)but-2-enoic acid is sourced from PubChem (CID 62341931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).