4-nonylphenol;4-(2-phenylpropan-2-yl)phenol

C30H40O2 — CID 19993999

IUPAC4-nonylphenol;4-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1ccc(O)cc1.CCCCCCCCCc1ccc(O)cc1
InChIInChI=1S/C15H16O.C15H24O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h3-11,16H,1-2H3;10-13,16H,2-9H2,1H3
InChIKeyDVRJKFLYUGVIAC-UHFFFAOYSA-N
MW432.65 g/mol
LogP8.40
Rot. Bonds10

About 4-nonylphenol;4-(2-phenylpropan-2-yl)phenol

4-nonylphenol;4-(2-phenylpropan-2-yl)phenol (PubChem CID 19993999) has the molecular formula C30H40O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 4-nonylphenol;4-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name4-nonylphenol;4-(2-phenylpropan-2-yl)phenol
PubChem CID19993999
Molecular FormulaC30H40O2
Molecular Weight432.65 g/mol
Exact Mass432.30
IUPAC Name4-nonylphenol;4-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1ccc(O)cc1.CCCCCCCCCc1ccc(O)cc1
InChIInChI=1S/C15H16O.C15H24O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h3-11,16H,1-2H3;10-13,16H,2-9H2,1H3
InChIKeyDVRJKFLYUGVIAC-UHFFFAOYSA-N
XLogP8.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-pentylphenyl)propan-2-yl]phenol
CID 174631363
1-(4-heptylphenyl)-1-phenylethanol
CID 59545473
4-hexylphenol;4-(2-methylbutan-2-yl)phenol
CID 70208179
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-hexyl-4-[2-(4-hexylphenyl)propan-2-yl]benzene;1-methoxy-4-(2-phenylpropan-2-yl)benzene;1-octyl-4-[2-(4-octylphenyl)propan-2-yl]benzene
CID 123210298
dodecylbenzene;phenol
CID 159734519
4-[2-(4-heptylphenyl)-2-methylpropyl]phenol
CID 67225424
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756

Frequently Asked Questions

What is the IUPAC name of 4-nonylphenol;4-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 4-nonylphenol;4-(2-phenylpropan-2-yl)phenol (CID 19993999) is 4-nonylphenol;4-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 4-nonylphenol;4-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 4-nonylphenol;4-(2-phenylpropan-2-yl)phenol is CC(C)(c1ccccc1)c1ccc(O)cc1.CCCCCCCCCc1ccc(O)cc1.
What is the InChIKey of 4-nonylphenol;4-(2-phenylpropan-2-yl)phenol?
The InChIKey is DVRJKFLYUGVIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O.C15H24O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h3-11,16H,1-2H3;10-13,16H,2-9H2,1H3.
What are the key properties of 4-nonylphenol;4-(2-phenylpropan-2-yl)phenol?
4-nonylphenol;4-(2-phenylpropan-2-yl)phenol has a molecular weight of 432.65 g/mol, XLogP of 8.40, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nonylphenol;4-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 19993999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).