acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

C22H28O6 — CID 172835225

IUPACacetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
SMILESCC(=O)O.CC(=O)O.CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C18H20O2.2C2H4O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;2*1-2(3)4/h5-12,19-20H,3-4H2,1-2H3;2*1H3,(H,3,4)/b18-17+;;
InChIKeyWBDKEPPIBRXOQU-QIKYXUGXSA-N
MW388.46 g/mol
LogP5.01
Rot. Bonds4

About acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol (PubChem CID 172835225) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.

Molecular Properties

Compound Nameacetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
PubChem CID172835225
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Nameacetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
SMILESCC(=O)O.CC(=O)O.CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C18H20O2.2C2H4O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;2*1-2(3)4/h5-12,19-20H,3-4H2,1-2H3;2*1H3,(H,3,4)/b18-17+;;
InChIKeyWBDKEPPIBRXOQU-QIKYXUGXSA-N
XLogP5.01
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;hydrochloride
CID 172690267
acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043
4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 134349907
4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 160569635
4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate
CID 131743917
bis(benzene-1,4-diol);carbonic acid;propane
CID 70469220
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
butane;1-(4-hydroxyphenyl)ethanone
CID 142352310
(E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide
CID 23364312
2-[4-[1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenoxy]acetic acid
CID 10620416
1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
The IUPAC name of acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol (CID 172835225) is acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.
What is the SMILES notation for acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
The canonical SMILES for acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol is CC(=O)O.CC(=O)O.CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
The InChIKey is WBDKEPPIBRXOQU-QIKYXUGXSA-N. The full InChI is InChI=1S/C18H20O2.2C2H4O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;2*1-2(3)4/h5-12,19-20H,3-4H2,1-2H3;2*1H3,(H,3,4)/b18-17+;;.
What are the key properties of acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol has a molecular weight of 388.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol is sourced from PubChem (CID 172835225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).