3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid

C13H19O4P — CID 19011083

IUPAC3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid
SMILESCCCCc1ccc(P(=O)(O)CCC(=O)O)cc1
InChIInChI=1S/C13H19O4P/c1-2-3-4-11-5-7-12(8-6-11)18(16,17)10-9-13(14)15/h5-8H,2-4,9-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyRQFWDSMYZYSAEO-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.40
Rot. Bonds7

About 3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid

3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid (PubChem CID 19011083) has the molecular formula C13H19O4P and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid
PubChem CID19011083
Molecular FormulaC13H19O4P
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid
SMILESCCCCc1ccc(P(=O)(O)CCC(=O)O)cc1
InChIInChI=1S/C13H19O4P/c1-2-3-4-11-5-7-12(8-6-11)18(16,17)10-9-13(14)15/h5-8H,2-4,9-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyRQFWDSMYZYSAEO-UHFFFAOYSA-N
XLogP2.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[hydroxy-(4-methylphenyl)phosphoryl]propanoic acid
CID 19011091
ethane;3-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 90760124
(4-pentadecylphenyl)phosphonic acid
CID 68995736
1-(4-butylphenyl)heptan-4-one
CID 83921783
bis(4-propylphenyl)phosphinic acid
CID 135350466
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
4-butylphenol;propanoic acid
CID 70308169
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
butylbenzene;carbonic acid
CID 158278492
2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 174529163

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid (CID 19011083) is 3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid is CCCCc1ccc(P(=O)(O)CCC(=O)O)cc1.
What is the InChIKey of 3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid?
The InChIKey is RQFWDSMYZYSAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O4P/c1-2-3-4-11-5-7-12(8-6-11)18(16,17)10-9-13(14)15/h5-8H,2-4,9-10H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid?
3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid has a molecular weight of 270.26 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 19011083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).