2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid

C9H17O5P — CID 87623083

IUPAC2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid
SMILESC=CCOP(=O)(O)C(CC)(CC)C(=O)O
InChIInChI=1S/C9H17O5P/c1-4-7-14-15(12,13)9(5-2,6-3)8(10)11/h4H,1,5-7H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyXBWOGZMQEACAFN-UHFFFAOYSA-N
MW236.20 g/mol
LogP2.02
Rot. Bonds7

About 2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid

2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid (PubChem CID 87623083) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid
PubChem CID87623083
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Name2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid
SMILESC=CCOP(=O)(O)C(CC)(CC)C(=O)O
InChIInChI=1S/C9H17O5P/c1-4-7-14-15(12,13)9(5-2,6-3)8(10)11/h4H,1,5-7H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyXBWOGZMQEACAFN-UHFFFAOYSA-N
XLogP2.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[hydroxy(trimethylsilyloxy)phosphoryl]butanoic acid
CID 87992420
carbonochloridic acid;prop-2-enyl dihydrogen phosphate
CID 174647685
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
ethoxyethane;2-ethyl-2-phosphonobutanoic acid
CID 86749295
trisodium;hydride;phosphoric acid;prop-2-enyl dihydrogen phosphate
CID 174828958
2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate
CID 174397830
methoxycarbonyl(prop-2-enoxy)phosphinic acid
CID 130449055
2-ethyl-2-phosphonohexanoic acid
CID 88688583
[2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate
CID 175473325
disodium bis(carboxy(prop-2-enoxy)phosphinate)
CID 173451662
2-bis(prop-2-enoxy)phosphorylprop-2-enoic acid
CID 19024375
methoxy(4-prop-2-enoxycarbonylhepta-1,6-dien-4-yl)phosphinic acid
CID 88788390

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid?
The IUPAC name of 2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid (CID 87623083) is 2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid is C=CCOP(=O)(O)C(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid?
The InChIKey is XBWOGZMQEACAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O5P/c1-4-7-14-15(12,13)9(5-2,6-3)8(10)11/h4H,1,5-7H2,2-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid?
2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid has a molecular weight of 236.20 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid is sourced from PubChem (CID 87623083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).