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

C36H42O4 — CID 160569635

IUPAC4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
SMILESCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1
InChIInChI=1S/C18H22O2.C18H20O2/c2*1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3;5-12,19-20H,3-4H2,1-2H3/b;18-17+
InChIKeyRAJJXEPJNPAEIS-XRISSZCKSA-N
MW538.73 g/mol
LogP9.61
Rot. Bonds9

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

4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol (PubChem CID 160569635) has the molecular formula C36H42O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
PubChem CID160569635
Molecular FormulaC36H42O4
Molecular Weight538.73 g/mol
Exact Mass538.31
IUPAC Name4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
SMILESCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1
InChIInChI=1S/C18H22O2.C18H20O2/c2*1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3;5-12,19-20H,3-4H2,1-2H3/b;18-17+
InChIKeyRAJJXEPJNPAEIS-XRISSZCKSA-N
XLogP9.61
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 59.61
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
4-(4-methylhexan-3-yl)phenol
CID 123259382
4-[(2R,3S)-1-hydroxy-2-(4-hydroxyphenyl)pentan-3-yl]phenol
CID 12962984
4-[4-(4-methylphenyl)hexan-3-yl]phenol
CID 3847836
4-[(3S)-4-hydroxyhexan-3-yl]phenol
CID 175488649
acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 172835225
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
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-[3-(4-hydroxyphenyl)-2-methylpentyl]phenol
CID 4546967
4-(4-methyloctan-3-yl)phenol
CID 91753369
4-[(Z)-2-phenyl-1-(4-propan-2-ylphenyl)but-1-enyl]phenol
CID 177122959
4-[4-(4-hydroxyphenyl)hexan-3-yl]-2-methoxyphenol
CID 21123610

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
The IUPAC name of 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol (CID 160569635) is 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol is CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1.
What is the InChIKey of 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
The InChIKey is RAJJXEPJNPAEIS-XRISSZCKSA-N. The full InChI is InChI=1S/C18H22O2.C18H20O2/c2*1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3;5-12,19-20H,3-4H2,1-2H3/b;18-17+.
What are the key properties of 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol has a molecular weight of 538.73 g/mol, XLogP of 9.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol is sourced from PubChem (CID 160569635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).