2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol

C37H44O4 — CID 19886957

IUPAC2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol
SMILESOc1ccccc1C(CCCCCCCCCCCC(c1ccccc1O)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C37H44O4/c38-34-24-14-10-20-30(34)28(31-21-11-15-25-35(31)39)18-8-6-4-2-1-3-5-7-9-19-29(32-22-12-16-26-36(32)40)33-23-13-17-27-37(33)41/h10-17,20-29,38-41H,1-9,18-19H2
InChIKeyJCXUZAUPCDAPSQ-UHFFFAOYSA-N
MW552.76 g/mol
LogP9.76
Rot. Bonds16

About 2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol

2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol (PubChem CID 19886957) has the molecular formula C37H44O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is 2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol.

Molecular Properties

Compound Name2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol
PubChem CID19886957
Molecular FormulaC37H44O4
Molecular Weight552.76 g/mol
Exact Mass552.32
IUPAC Name2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol
SMILESOc1ccccc1C(CCCCCCCCCCCC(c1ccccc1O)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C37H44O4/c38-34-24-14-10-20-30(34)28(31-21-11-15-25-35(31)39)18-8-6-4-2-1-3-5-7-9-19-29(32-22-12-16-26-36(32)40)33-23-13-17-27-37(33)41/h10-17,20-29,38-41H,1-9,18-19H2
InChIKeyJCXUZAUPCDAPSQ-UHFFFAOYSA-N
XLogP9.76
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylnonyl)phenol
CID 67177643
2-[19-[bromo(phenyl)phosphanyl]-1-(2-hydroxyphenyl)nonadecyl]phenol
CID 141236257
2-(1-phenylpentyl)phenol
CID 19601156
2-[2-chloro-1-(2-hydroxyphenyl)ethyl]phenol
CID 21256259
2-pentadecan-6-ylphenol
CID 66865451
7-hydroxy-2-(2-hydroxyphenyl)heptanoic acid
CID 140509835
2-[3-(2-hydroxyphenyl)-1,3-diphenylpropyl]phenol
CID 151789465
2-(1,6-diaminohexyl)phenol
CID 19366084
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
2-(9-heptylhenicosan-10-yl)phenol
CID 66867451
2-[1-(2-hydroxy-3-methylphenyl)undecyl]-6-methylphenol
CID 135345596

Frequently Asked Questions

What is the IUPAC name of 2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol?
The IUPAC name of 2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol (CID 19886957) is 2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol.
What is the SMILES notation for 2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol?
The canonical SMILES for 2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol is Oc1ccccc1C(CCCCCCCCCCCC(c1ccccc1O)c1ccccc1O)c1ccccc1O.
What is the InChIKey of 2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol?
The InChIKey is JCXUZAUPCDAPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O4/c38-34-24-14-10-20-30(34)28(31-21-11-15-25-35(31)39)18-8-6-4-2-1-3-5-7-9-19-29(32-22-12-16-26-36(32)40)33-23-13-17-27-37(33)41/h10-17,20-29,38-41H,1-9,18-19H2.
What are the key properties of 2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol?
2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol has a molecular weight of 552.76 g/mol, XLogP of 9.76, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,13,13-tris(2-hydroxyphenyl)tridecyl]phenol is sourced from PubChem (CID 19886957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).