(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid

C12H12O5 — CID 173454155

IUPAC(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
SMILESO=COCCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C12H12O5/c13-9-16-6-7-17-11-3-1-2-10(8-11)4-5-12(14)15/h1-5,8-9H,6-7H2,(H,14,15)/b5-4+
InChIKeyMBRUNFGMFHWQSB-SNAWJCMRSA-N
MW236.22 g/mol
LogP1.34
Rot. Bonds7

About (E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 173454155) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
PubChem CID173454155
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
SMILESO=COCCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C12H12O5/c13-9-16-6-7-17-11-3-1-2-10(8-11)4-5-12(14)15/h1-5,8-9H,6-7H2,(H,14,15)/b5-4+
InChIKeyMBRUNFGMFHWQSB-SNAWJCMRSA-N
XLogP1.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
CID 76905204
3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 76908963
(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid
CID 29018429
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid (CID 173454155) is (E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid is O=COCCOc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is MBRUNFGMFHWQSB-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12O5/c13-9-16-6-7-17-11-3-1-2-10(8-11)4-5-12(14)15/h1-5,8-9H,6-7H2,(H,14,15)/b5-4+.
What are the key properties of (E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 173454155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).