(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid

C9H17O4P — CID 15735596

IUPAC(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid
SMILESC/C=C(\CP(=O)(O)CC(C)C)C(=O)O
InChIInChI=1S/C9H17O4P/c1-4-8(9(10)11)6-14(12,13)5-7(2)3/h4,7H,5-6H2,1-3H3,(H,10,11)(H,12,13)/b8-4+
InChIKeyXLOXGJBJDKGXGI-XBXARRHUSA-N
MW220.20 g/mol
LogP1.94
Rot. Bonds5

About (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid

(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid (PubChem CID 15735596) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid
PubChem CID15735596
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid
SMILESC/C=C(\CP(=O)(O)CC(C)C)C(=O)O
InChIInChI=1S/C9H17O4P/c1-4-8(9(10)11)6-14(12,13)5-7(2)3/h4,7H,5-6H2,1-3H3,(H,10,11)(H,12,13)/b8-4+
InChIKeyXLOXGJBJDKGXGI-XBXARRHUSA-N
XLogP1.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid?
The IUPAC name of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid (CID 15735596) is (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid?
The canonical SMILES for (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid is C/C=C(\CP(=O)(O)CC(C)C)C(=O)O.
What is the InChIKey of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid?
The InChIKey is XLOXGJBJDKGXGI-XBXARRHUSA-N. The full InChI is InChI=1S/C9H17O4P/c1-4-8(9(10)11)6-14(12,13)5-7(2)3/h4,7H,5-6H2,1-3H3,(H,10,11)(H,12,13)/b8-4+.
What are the key properties of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid?
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid has a molecular weight of 220.20 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid is sourced from PubChem (CID 15735596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).