[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate

C20H22O3 — CID 71316043

IUPAC[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
SMILESCC/C(=C(/CC)c1ccc(OC(C)=O)cc1)c1ccc(O)cc1
InChIInChI=1S/C20H22O3/c1-4-19(15-6-10-17(22)11-7-15)20(5-2)16-8-12-18(13-9-16)23-14(3)21/h6-13,22H,4-5H2,1-3H3/b20-19+
InChIKeyKRQVPGASQFBKSX-FMQUCBEESA-N
MW310.39 g/mol
LogP5.05
Rot. Bonds5

About [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate

[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate (PubChem CID 71316043) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
PubChem CID71316043
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
SMILESCC/C(=C(/CC)c1ccc(OC(C)=O)cc1)c1ccc(O)cc1
InChIInChI=1S/C20H22O3/c1-4-19(15-6-10-17(22)11-7-15)20(5-2)16-8-12-18(13-9-16)23-14(3)21/h6-13,22H,4-5H2,1-3H3/b20-19+
InChIKeyKRQVPGASQFBKSX-FMQUCBEESA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.39
LogP ≤ 55.05
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 [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate?
The IUPAC name of [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate (CID 71316043) is [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate?
The canonical SMILES for [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate is CC/C(=C(/CC)c1ccc(OC(C)=O)cc1)c1ccc(O)cc1.
What is the InChIKey of [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate?
The InChIKey is KRQVPGASQFBKSX-FMQUCBEESA-N. The full InChI is InChI=1S/C20H22O3/c1-4-19(15-6-10-17(22)11-7-15)20(5-2)16-8-12-18(13-9-16)23-14(3)21/h6-13,22H,4-5H2,1-3H3/b20-19+.
What are the key properties of [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate?
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate has a molecular weight of 310.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate is sourced from PubChem (CID 71316043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).