(E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid

C15H18O4 — CID 109375604

IUPAC(E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1COC1CCOCC1
InChIInChI=1S/C15H18O4/c16-15(17)6-5-12-3-1-2-4-13(12)11-19-14-7-9-18-10-8-14/h1-6,14H,7-11H2,(H,16,17)/b6-5+
InChIKeyGMZMANIEOJWHKP-AATRIKPKSA-N
MW262.31 g/mol
LogP2.48
Rot. Bonds5

About (E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid

(E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid (PubChem CID 109375604) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid
PubChem CID109375604
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1COC1CCOCC1
InChIInChI=1S/C15H18O4/c16-15(17)6-5-12-3-1-2-4-13(12)11-19-14-7-9-18-10-8-14/h1-6,14H,7-11H2,(H,16,17)/b6-5+
InChIKeyGMZMANIEOJWHKP-AATRIKPKSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid (CID 109375604) is (E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1COC1CCOCC1.
What is the InChIKey of (E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is GMZMANIEOJWHKP-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18O4/c16-15(17)6-5-12-3-1-2-4-13(12)11-19-14-7-9-18-10-8-14/h1-6,14H,7-11H2,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).