(E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

C24H32O6 — CID 154825199

IUPAC(E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(O)C/C=C(\CC(C)O)C(=O)O
InChIInChI=1S/C15H16O2.C9H16O4/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-6(10)3-4-8(9(12)13)5-7(2)11/h3-10,16-17H,1-2H3;4,6-7,10-11H,3,5H2,1-2H3,(H,12,13)/b;8-4+
InChIKeyQZHMIIBQADMCHG-OVLVCPKESA-N
MW416.51 g/mol
LogP3.96
Rot. Bonds7

About (E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

(E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol (PubChem CID 154825199) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Name(E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
PubChem CID154825199
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(O)C/C=C(\CC(C)O)C(=O)O
InChIInChI=1S/C15H16O2.C9H16O4/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-6(10)3-4-8(9(12)13)5-7(2)11/h3-10,16-17H,1-2H3;4,6-7,10-11H,3,5H2,1-2H3,(H,12,13)/b;8-4+
InChIKeyQZHMIIBQADMCHG-OVLVCPKESA-N
XLogP3.96
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(2-methylpropane)
CID 143736977
2,3-dihydroxypropanoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 175845350
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;silver
CID 118588949
disodium bisphenol-A
CID 66941220
dichloromethane;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 158726740
(E)-2-[(4-hydroxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804292
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)
CID 90370413
carbanide;tetrakis(4-[2-(4-hydroxyphenyl)propan-2-yl]phenol);tantalum
CID 20695639
disodium;hydride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 173033429
formaldehyde;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;phenol
CID 67560880
2-(2-hydroxypropyl)hept-2-enoic acid
CID 87793618

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
The IUPAC name of (E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol (CID 154825199) is (E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol.
What is the SMILES notation for (E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
The canonical SMILES for (E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(O)C/C=C(\CC(C)O)C(=O)O.
What is the InChIKey of (E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
The InChIKey is QZHMIIBQADMCHG-OVLVCPKESA-N. The full InChI is InChI=1S/C15H16O2.C9H16O4/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-6(10)3-4-8(9(12)13)5-7(2)11/h3-10,16-17H,1-2H3;4,6-7,10-11H,3,5H2,1-2H3,(H,12,13)/b;8-4+.
What are the key properties of (E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol?
(E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol has a molecular weight of 416.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol is sourced from PubChem (CID 154825199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).