cyclobutane;ethylphosphonic acid;propane;propanoic acid

C29H69O5P — CID 158645124

IUPACcyclobutane;ethylphosphonic acid;propane;propanoic acid
SMILESC1CCC1.C1CCC1.C1CCC1.CCC.CCC.CCC.CCC.CCC(=O)O.CCP(=O)(O)O
InChIInChI=1S/3C4H8.C3H6O2.4C3H8.C2H7O3P/c3*1-2-4-3-1;1-2-3(4)5;4*1-3-2;1-2-6(3,4)5/h3*1-4H2;2H2,1H3,(H,4,5);4*3H2,1-2H3;2H2,1H3,(H2,3,4,5)
InChIKeyIAWDGLJPMITYEU-UHFFFAOYSA-N
MW528.84 g/mol
LogP11.01
Rot. Bonds2

About cyclobutane;ethylphosphonic acid;propane;propanoic acid

cyclobutane;ethylphosphonic acid;propane;propanoic acid (PubChem CID 158645124) has the molecular formula C29H69O5P and a molecular weight of 528.84 g/mol. Its IUPAC name is cyclobutane;ethylphosphonic acid;propane;propanoic acid.

Molecular Properties

Compound Namecyclobutane;ethylphosphonic acid;propane;propanoic acid
PubChem CID158645124
Molecular FormulaC29H69O5P
Molecular Weight528.84 g/mol
Exact Mass528.49
IUPAC Namecyclobutane;ethylphosphonic acid;propane;propanoic acid
SMILESC1CCC1.C1CCC1.C1CCC1.CCC.CCC.CCC.CCC.CCC(=O)O.CCP(=O)(O)O
InChIInChI=1S/3C4H8.C3H6O2.4C3H8.C2H7O3P/c3*1-2-4-3-1;1-2-3(4)5;4*1-3-2;1-2-6(3,4)5/h3*1-4H2;2H2,1H3,(H,4,5);4*3H2,1-2H3;2H2,1H3,(H2,3,4,5)
InChIKeyIAWDGLJPMITYEU-UHFFFAOYSA-N
XLogP11.01
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.84
LogP ≤ 511.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutane;ethylphosphonic acid;propane;propanoic acid?
The IUPAC name of cyclobutane;ethylphosphonic acid;propane;propanoic acid (CID 158645124) is cyclobutane;ethylphosphonic acid;propane;propanoic acid.
What is the SMILES notation for cyclobutane;ethylphosphonic acid;propane;propanoic acid?
The canonical SMILES for cyclobutane;ethylphosphonic acid;propane;propanoic acid is C1CCC1.C1CCC1.C1CCC1.CCC.CCC.CCC.CCC.CCC(=O)O.CCP(=O)(O)O.
What is the InChIKey of cyclobutane;ethylphosphonic acid;propane;propanoic acid?
The InChIKey is IAWDGLJPMITYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H8.C3H6O2.4C3H8.C2H7O3P/c3*1-2-4-3-1;1-2-3(4)5;4*1-3-2;1-2-6(3,4)5/h3*1-4H2;2H2,1H3,(H,4,5);4*3H2,1-2H3;2H2,1H3,(H2,3,4,5).
What are the key properties of cyclobutane;ethylphosphonic acid;propane;propanoic acid?
cyclobutane;ethylphosphonic acid;propane;propanoic acid has a molecular weight of 528.84 g/mol, XLogP of 11.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;ethylphosphonic acid;propane;propanoic acid is sourced from PubChem (CID 158645124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).