3,4-di(nonyl)-2-phenoxyphenol

C30H46O2 — CID 66867862

IUPAC3,4-di(nonyl)-2-phenoxyphenol
SMILESCCCCCCCCCc1ccc(O)c(Oc2ccccc2)c1CCCCCCCCC
InChIInChI=1S/C30H46O2/c1-3-5-7-9-11-13-16-20-26-24-25-29(31)30(32-27-21-17-15-18-22-27)28(26)23-19-14-12-10-8-6-4-2/h15,17-18,21-22,24-25,31H,3-14,16,19-20,23H2,1-2H3
InChIKeyPVAIYCMVIKFXGK-UHFFFAOYSA-N
MW438.70 g/mol
LogP9.77
Rot. Bonds18

About 3,4-di(nonyl)-2-phenoxyphenol

3,4-di(nonyl)-2-phenoxyphenol (PubChem CID 66867862) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 3,4-di(nonyl)-2-phenoxyphenol.

Molecular Properties

Compound Name3,4-di(nonyl)-2-phenoxyphenol
PubChem CID66867862
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name3,4-di(nonyl)-2-phenoxyphenol
SMILESCCCCCCCCCc1ccc(O)c(Oc2ccccc2)c1CCCCCCCCC
InChIInChI=1S/C30H46O2/c1-3-5-7-9-11-13-16-20-26-24-25-29(31)30(32-27-21-17-15-18-22-27)28(26)23-19-14-12-10-8-6-4-2/h15,17-18,21-22,24-25,31H,3-14,16,19-20,23H2,1-2H3
InChIKeyPVAIYCMVIKFXGK-UHFFFAOYSA-N
XLogP9.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-3-nonyl-2-phenoxyphenol
CID 66865889
4-butyl-3-nonyl-2-phenoxyphenol
CID 66867200
4-butyl-3-pentyl-2-phenoxyphenol
CID 66865510
2-phenoxy-1,3-di(tetradecyl)benzene
CID 101292182
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
3,4-diheptyl-2-hexylphenol
CID 66866250
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696
4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101294940

Frequently Asked Questions

What is the IUPAC name of 3,4-di(nonyl)-2-phenoxyphenol?
The IUPAC name of 3,4-di(nonyl)-2-phenoxyphenol (CID 66867862) is 3,4-di(nonyl)-2-phenoxyphenol.
What is the SMILES notation for 3,4-di(nonyl)-2-phenoxyphenol?
The canonical SMILES for 3,4-di(nonyl)-2-phenoxyphenol is CCCCCCCCCc1ccc(O)c(Oc2ccccc2)c1CCCCCCCCC.
What is the InChIKey of 3,4-di(nonyl)-2-phenoxyphenol?
The InChIKey is PVAIYCMVIKFXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-3-5-7-9-11-13-16-20-26-24-25-29(31)30(32-27-21-17-15-18-22-27)28(26)23-19-14-12-10-8-6-4-2/h15,17-18,21-22,24-25,31H,3-14,16,19-20,23H2,1-2H3.
What are the key properties of 3,4-di(nonyl)-2-phenoxyphenol?
3,4-di(nonyl)-2-phenoxyphenol has a molecular weight of 438.70 g/mol, XLogP of 9.77, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(nonyl)-2-phenoxyphenol is sourced from PubChem (CID 66867862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).