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

C14H16O4 — CID 107135192

IUPAC(E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC2CCCOC2)cc1
InChIInChI=1S/C14H16O4/c15-14(16)8-5-11-3-6-12(7-4-11)18-13-2-1-9-17-10-13/h3-8,13H,1-2,9-10H2,(H,15,16)/b8-5+
InChIKeyMRCHLAGDKYQQND-VMPITWQZSA-N
MW248.28 g/mol
LogP2.34
Rot. Bonds4

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

(E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid (PubChem CID 107135192) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
PubChem CID107135192
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC2CCCOC2)cc1
InChIInChI=1S/C14H16O4/c15-14(16)8-5-11-3-6-12(7-4-11)18-13-2-1-9-17-10-13/h3-8,13H,1-2,9-10H2,(H,15,16)/b8-5+
InChIKeyMRCHLAGDKYQQND-VMPITWQZSA-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-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135195
(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135194
(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135193
4-[4-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415300
(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
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
1-[4-(oxan-3-yloxy)phenyl]cyclohexan-1-amine
CID 117440934
(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 62386800
1-[[4-(oxan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117371340
3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467181
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid (CID 107135192) is (E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC2CCCOC2)cc1.
What is the InChIKey of (E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is MRCHLAGDKYQQND-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16O4/c15-14(16)8-5-11-3-6-12(7-4-11)18-13-2-1-9-17-10-13/h3-8,13H,1-2,9-10H2,(H,15,16)/b8-5+.
What are the key properties of (E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(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-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107135192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).