4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol

C31H32O4 — CID 19027394

IUPAC4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol
SMILESCCCCCC(c1ccc(O)cc1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H32O4/c1-2-3-4-5-30(22-6-14-26(32)15-7-22)31(23-8-16-27(33)17-9-23,24-10-18-28(34)19-11-24)25-12-20-29(35)21-13-25/h6-21,30,32-35H,2-5H2,1H3
InChIKeyRFWMGTOKVSBWBU-UHFFFAOYSA-N
MW468.59 g/mol
LogP7.21
Rot. Bonds9

About 4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol

4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol (PubChem CID 19027394) has the molecular formula C31H32O4 and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol.

Molecular Properties

Compound Name4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol
PubChem CID19027394
Molecular FormulaC31H32O4
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Name4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol
SMILESCCCCCC(c1ccc(O)cc1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H32O4/c1-2-3-4-5-30(22-6-14-26(32)15-7-22)31(23-8-16-27(33)17-9-23,24-10-18-28(34)19-11-24)25-12-20-29(35)21-13-25/h6-21,30,32-35H,2-5H2,1H3
InChIKeyRFWMGTOKVSBWBU-UHFFFAOYSA-N
XLogP7.21
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-hydroxyphenyl)-1,1-diphenyldecan-2-yl]phenol
CID 150432163
4-undecan-6-ylphenol
CID 66867197
4-(1-hydroxytridecyl)phenol
CID 57120972
4-hexadecan-7-ylphenol
CID 71320883
4-dodecan-3-ylphenol
CID 12820022
4-(1-aminododecyl)phenol
CID 174770403
(6R,7R)-6,7-bis(4-hydroxyphenyl)-7-methylnonanal
CID 73352769
4-(2-methylnon-2-en-4-yl)phenol
CID 134964205
4-(5,6-dibutylhexadecan-5-yl)phenol
CID 174616529
4-[1-hydroxy-1-(4-hydroxyphenyl)hexyl]phenol
CID 176549598
4-hexan-2-ylphenol
CID 12579179
4-[1-(4-hydroxyphenyl)propyl]phenol;undecane
CID 174905836

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol?
The IUPAC name of 4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol (CID 19027394) is 4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol.
What is the SMILES notation for 4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol?
The canonical SMILES for 4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol is CCCCCC(c1ccc(O)cc1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol?
The InChIKey is RFWMGTOKVSBWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4/c1-2-3-4-5-30(22-6-14-26(32)15-7-22)31(23-8-16-27(33)17-9-23,24-10-18-28(34)19-11-24)25-12-20-29(35)21-13-25/h6-21,30,32-35H,2-5H2,1H3.
What are the key properties of 4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol?
4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol has a molecular weight of 468.59 g/mol, XLogP of 7.21, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol is sourced from PubChem (CID 19027394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).