ethanol;ethyl acetate;2-nonylphenol

C21H38O4 — CID 174437442

IUPACethanol;ethyl acetate;2-nonylphenol
SMILESCCCCCCCCCc1ccccc1O.CCO.CCOC(C)=O
InChIInChI=1S/C15H24O.C4H8O2.C2H6O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;1-3-6-4(2)5;1-2-3/h9-10,12-13,16H,2-8,11H2,1H3;3H2,1-2H3;3H,2H2,1H3
InChIKeyNTFDEHLNOJBBQP-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.25
Rot. Bonds9

About ethanol;ethyl acetate;2-nonylphenol

ethanol;ethyl acetate;2-nonylphenol (PubChem CID 174437442) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is ethanol;ethyl acetate;2-nonylphenol.

Molecular Properties

Compound Nameethanol;ethyl acetate;2-nonylphenol
PubChem CID174437442
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Nameethanol;ethyl acetate;2-nonylphenol
SMILESCCCCCCCCCc1ccccc1O.CCO.CCOC(C)=O
InChIInChI=1S/C15H24O.C4H8O2.C2H6O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;1-3-6-4(2)5;1-2-3/h9-10,12-13,16H,2-8,11H2,1H3;3H2,1-2H3;3H,2H2,1H3
InChIKeyNTFDEHLNOJBBQP-UHFFFAOYSA-N
XLogP5.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;bis(2-nonylphenol)
CID 69221300
2-decylphenol;hydrazine
CID 159983030
2-dodecylphenol
CID 160834917
ethoxyethane;2-octylphenol
CID 66605620
formaldehyde;2-octadecylphenol
CID 67830879
formaldehyde;2-nonylphenol;2-octylphenol
CID 175344349
2-octylphenol;tungsten
CID 157237523
CID 69025009
CID 69025009
CID 158595082
CID 158595082
2-nonylphenol;pentan-1-ol
CID 70367302
ethene;2-nonylphenol
CID 66616289
lithium;2-dodecylphenol;hydride
CID 174657819

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl acetate;2-nonylphenol?
The IUPAC name of ethanol;ethyl acetate;2-nonylphenol (CID 174437442) is ethanol;ethyl acetate;2-nonylphenol.
What is the SMILES notation for ethanol;ethyl acetate;2-nonylphenol?
The canonical SMILES for ethanol;ethyl acetate;2-nonylphenol is CCCCCCCCCc1ccccc1O.CCO.CCOC(C)=O.
What is the InChIKey of ethanol;ethyl acetate;2-nonylphenol?
The InChIKey is NTFDEHLNOJBBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C4H8O2.C2H6O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;1-3-6-4(2)5;1-2-3/h9-10,12-13,16H,2-8,11H2,1H3;3H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;ethyl acetate;2-nonylphenol?
ethanol;ethyl acetate;2-nonylphenol has a molecular weight of 354.53 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl acetate;2-nonylphenol is sourced from PubChem (CID 174437442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).