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

C14H16O4 — CID 107135195

IUPAC(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OC2CCCOC2)c1
InChIInChI=1S/C14H16O4/c15-14(16)7-6-11-3-1-4-12(9-11)18-13-5-2-8-17-10-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,15,16)/b7-6+
InChIKeyYTSZEELSIFMXAW-VOTSOKGWSA-N
MW248.28 g/mol
LogP2.34
Rot. Bonds4

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

(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid (PubChem CID 107135195) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
PubChem CID107135195
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OC2CCCOC2)c1
InChIInChI=1S/C14H16O4/c15-14(16)7-6-11-3-1-4-12(9-11)18-13-5-2-8-17-10-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,15,16)/b7-6+
InChIKeyYTSZEELSIFMXAW-VOTSOKGWSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.34
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)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135192
3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77052872
3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 76998768
4-[3-(3-cyclopentyloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126792204
(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135194
3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77054263
4-[3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415298
(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135193
2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
CID 117442548
3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76909687
(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
CID 95355313
3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid
CID 76999106

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid (CID 107135195) is (E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(OC2CCCOC2)c1.
What is the InChIKey of (E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is YTSZEELSIFMXAW-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16O4/c15-14(16)7-6-11-3-1-4-12(9-11)18-13-5-2-8-17-10-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,15,16)/b7-6+.
What are the key properties of (E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107135195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).