3-dodecyl-2-nonylphenol;phosphorous acid

C27H51O4P — CID 71149565

IUPAC3-dodecyl-2-nonylphenol;phosphorous acid
SMILESCCCCCCCCCCCCc1cccc(O)c1CCCCCCCCC.OP(O)O
InChIInChI=1S/C27H48O.H3O3P/c1-3-5-7-9-11-12-13-15-16-18-21-25-22-20-24-27(28)26(25)23-19-17-14-10-8-6-4-2;1-4(2)3/h20,22,24,28H,3-19,21,23H2,1-2H3;1-3H
InChIKeyQQGQOFZRNPBDAA-UHFFFAOYSA-N
MW470.68 g/mol
LogP8.34
Rot. Bonds19

About 3-dodecyl-2-nonylphenol;phosphorous acid

3-dodecyl-2-nonylphenol;phosphorous acid (PubChem CID 71149565) has the molecular formula C27H51O4P and a molecular weight of 470.68 g/mol. Its IUPAC name is 3-dodecyl-2-nonylphenol;phosphorous acid.

Molecular Properties

Compound Name3-dodecyl-2-nonylphenol;phosphorous acid
PubChem CID71149565
Molecular FormulaC27H51O4P
Molecular Weight470.68 g/mol
Exact Mass470.35
IUPAC Name3-dodecyl-2-nonylphenol;phosphorous acid
SMILESCCCCCCCCCCCCc1cccc(O)c1CCCCCCCCC.OP(O)O
InChIInChI=1S/C27H48O.H3O3P/c1-3-5-7-9-11-12-13-15-16-18-21-25-22-20-24-27(28)26(25)23-19-17-14-10-8-6-4-2;1-4(2)3/h20,22,24,28H,3-19,21,23H2,1-2H3;1-3H
InChIKeyQQGQOFZRNPBDAA-UHFFFAOYSA-N
XLogP8.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(nonadecyl)phenol
CID 151687635
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
2-dodecyl-3-(10-sulfanyldecyl)phenol
CID 151416798
3-ethyl-2-octylphenol
CID 66867297
2-(hydroxymethyl)-3-icosylphenol
CID 54519550
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
[2,3-di(nonyl)phenyl]phosphonous acid
CID 19736789
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2-pentylbenzene-1,3-diol
CID 15007741

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-nonylphenol;phosphorous acid?
The IUPAC name of 3-dodecyl-2-nonylphenol;phosphorous acid (CID 71149565) is 3-dodecyl-2-nonylphenol;phosphorous acid.
What is the SMILES notation for 3-dodecyl-2-nonylphenol;phosphorous acid?
The canonical SMILES for 3-dodecyl-2-nonylphenol;phosphorous acid is CCCCCCCCCCCCc1cccc(O)c1CCCCCCCCC.OP(O)O.
What is the InChIKey of 3-dodecyl-2-nonylphenol;phosphorous acid?
The InChIKey is QQGQOFZRNPBDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O.H3O3P/c1-3-5-7-9-11-12-13-15-16-18-21-25-22-20-24-27(28)26(25)23-19-17-14-10-8-6-4-2;1-4(2)3/h20,22,24,28H,3-19,21,23H2,1-2H3;1-3H.
What are the key properties of 3-dodecyl-2-nonylphenol;phosphorous acid?
3-dodecyl-2-nonylphenol;phosphorous acid has a molecular weight of 470.68 g/mol, XLogP of 8.34, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-nonylphenol;phosphorous acid is sourced from PubChem (CID 71149565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).