4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)

C41H68O6 — CID 90370413

IUPAC4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C15H16O2.2C13H26O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2*1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h3-10,16-17H,1-2H3;2*2-12H2,1H3,(H,14,15)
InChIKeyOEASXUFQUUIUQD-UHFFFAOYSA-N
MW656.99 g/mol
LogP12.19
Rot. Bonds24

About 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)

4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid) (PubChem CID 90370413) has the molecular formula C41H68O6 and a molecular weight of 656.99 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid).

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)
PubChem CID90370413
Molecular FormulaC41H68O6
Molecular Weight656.99 g/mol
Exact Mass656.50
IUPAC Name4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C15H16O2.2C13H26O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2*1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h3-10,16-17H,1-2H3;2*2-12H2,1H3,(H,14,15)
InChIKeyOEASXUFQUUIUQD-UHFFFAOYSA-N
XLogP12.19
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.99
LogP ≤ 512.19
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

hexadecanoic acid;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol
CID 159142492
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
4-aminophenol;dodecanoic acid
CID 157063847
4,4-bis(4-hydroxyphenyl)heptadecanoic acid
CID 68655548
calcium;hydride;octadecanoic acid;phenol
CID 173411979
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
4-nonylphenol;4-(2-phenylpropan-2-yl)phenol
CID 19993999
10-(4-hydroxyphenyl)-10-methyl-11-oxoundecanoic acid
CID 138723448
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
benzene-1,3-diol;decanoic acid
CID 175490572
4-[2-(4-pentylphenyl)propan-2-yl]phenol
CID 174631363
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)?
The IUPAC name of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid) (CID 90370413) is 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid).
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid) is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)?
The InChIKey is OEASXUFQUUIUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.2C13H26O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2*1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h3-10,16-17H,1-2H3;2*2-12H2,1H3,(H,14,15).
What are the key properties of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)?
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid) has a molecular weight of 656.99 g/mol, XLogP of 12.19, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid) is sourced from PubChem (CID 90370413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).