[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate

C22H26O3 — CID 11473214

IUPAC[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1cc(O)cc(/C=C/c2ccccc2)c1
InChIInChI=1S/C22H26O3/c1-3-5-11-19(4-2)22(24)25-21-15-18(14-20(23)16-21)13-12-17-9-7-6-8-10-17/h6-10,12-16,19,23H,3-5,11H2,1-2H3/b13-12+
InChIKeyUJLAVPXDPAKYLQ-OUKQBFOZSA-N
MW338.45 g/mol
LogP5.68
Rot. Bonds8

About [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate

[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate (PubChem CID 11473214) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate
PubChem CID11473214
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1cc(O)cc(/C=C/c2ccccc2)c1
InChIInChI=1S/C22H26O3/c1-3-5-11-19(4-2)22(24)25-21-15-18(14-20(23)16-21)13-12-17-9-7-6-8-10-17/h6-10,12-16,19,23H,3-5,11H2,1-2H3/b13-12+
InChIKeyUJLAVPXDPAKYLQ-OUKQBFOZSA-N
XLogP5.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate?
The IUPAC name of [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate (CID 11473214) is [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate.
What is the SMILES notation for [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate?
The canonical SMILES for [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1cc(O)cc(/C=C/c2ccccc2)c1.
What is the InChIKey of [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate?
The InChIKey is UJLAVPXDPAKYLQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H26O3/c1-3-5-11-19(4-2)22(24)25-21-15-18(14-20(23)16-21)13-12-17-9-7-6-8-10-17/h6-10,12-16,19,23H,3-5,11H2,1-2H3/b13-12+.
What are the key properties of [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate?
[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate has a molecular weight of 338.45 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-ethylhexanoate is sourced from PubChem (CID 11473214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).