3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid

C7H15O4P — CID 46216498

IUPAC3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid
SMILESCCC(C)P(=O)(O)CCC(=O)O
InChIInChI=1S/C7H15O4P/c1-3-6(2)12(10,11)5-4-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyGWLOPAHNNSBGSN-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.53
Rot. Bonds5

About 3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid

3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid (PubChem CID 46216498) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is 3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid
PubChem CID46216498
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid
SMILESCCC(C)P(=O)(O)CCC(=O)O
InChIInChI=1S/C7H15O4P/c1-3-6(2)12(10,11)5-4-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyGWLOPAHNNSBGSN-UHFFFAOYSA-N
XLogP1.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.53
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

butan-2-yl(propyl)phosphinic acid
CID 87395468
(3-amino-3-hydroxyiminopropyl)-butan-2-ylphosphinic acid
CID 167433576
3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 19011064
butan-2-ylphosphonic acid;phosphonoformic acid
CID 159567547
2-phosphonopropanoic acid;3-phosphonopropanoic acid
CID 161192791
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249
3-phosphonopropanoic acid;zirconium
CID 88720720
3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid
CID 3580242
5-methyl-4-oxoheptanoic acid
CID 21365481
8-methyl-7-oxodecanoic acid
CID 121216549
bis(hexanedioic acid);propane-1,1-diol
CID 157289592
3-[hydroxy(propan-2-yl)phosphoryl]oxypropanoic acid
CID 90164494

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid?
The IUPAC name of 3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid (CID 46216498) is 3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid.
What is the SMILES notation for 3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid?
The canonical SMILES for 3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid is CCC(C)P(=O)(O)CCC(=O)O.
What is the InChIKey of 3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid?
The InChIKey is GWLOPAHNNSBGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-3-6(2)12(10,11)5-4-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid?
3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid has a molecular weight of 194.17 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid is sourced from PubChem (CID 46216498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).