tris(4-octylphenol);propane

C48H82O3 — CID 90866185

IUPACtris(4-octylphenol);propane
SMILESCCC.CCC.CCCCCCCCc1ccc(O)cc1.CCCCCCCCc1ccc(O)cc1.CCCCCCCCc1ccc(O)cc1
InChIInChI=1S/3C14H22O.2C3H8/c3*1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;2*1-3-2/h3*9-12,15H,2-8H2,1H3;2*3H2,1-2H3
InChIKeyQLQWHIRGZDNFHS-UHFFFAOYSA-N
MW707.18 g/mol
LogP15.72
Rot. Bonds21

About tris(4-octylphenol);propane

tris(4-octylphenol);propane (PubChem CID 90866185) has the molecular formula C48H82O3 and a molecular weight of 707.18 g/mol. Its IUPAC name is tris(4-octylphenol);propane.

Molecular Properties

Compound Nametris(4-octylphenol);propane
PubChem CID90866185
Molecular FormulaC48H82O3
Molecular Weight707.18 g/mol
Exact Mass706.63
IUPAC Nametris(4-octylphenol);propane
SMILESCCC.CCC.CCCCCCCCc1ccc(O)cc1.CCCCCCCCc1ccc(O)cc1.CCCCCCCCc1ccc(O)cc1
InChIInChI=1S/3C14H22O.2C3H8/c3*1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;2*1-3-2/h3*9-12,15H,2-8H2,1H3;2*3H2,1-2H3
InChIKeyQLQWHIRGZDNFHS-UHFFFAOYSA-N
XLogP15.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 515.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
tris(4-nonylphenol);phosphoric acid
CID 71361187
4-(4-hexylanilino)phenol
CID 101298409
benzene-1,3-diol;4-dodecylphenol
CID 159325714
4-[(4-dodecylphenyl)diazenyl]phenol
CID 135625479

Frequently Asked Questions

What is the IUPAC name of tris(4-octylphenol);propane?
The IUPAC name of tris(4-octylphenol);propane (CID 90866185) is tris(4-octylphenol);propane.
What is the SMILES notation for tris(4-octylphenol);propane?
The canonical SMILES for tris(4-octylphenol);propane is CCC.CCC.CCCCCCCCc1ccc(O)cc1.CCCCCCCCc1ccc(O)cc1.CCCCCCCCc1ccc(O)cc1.
What is the InChIKey of tris(4-octylphenol);propane?
The InChIKey is QLQWHIRGZDNFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H22O.2C3H8/c3*1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;2*1-3-2/h3*9-12,15H,2-8H2,1H3;2*3H2,1-2H3.
What are the key properties of tris(4-octylphenol);propane?
tris(4-octylphenol);propane has a molecular weight of 707.18 g/mol, XLogP of 15.72, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-octylphenol);propane is sourced from PubChem (CID 90866185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).