2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid

C11H21O6P — CID 155032122

IUPAC2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid
SMILESC=C(C)C(=O)OC(C)CCOC(C)(C)P(=O)(O)O
InChIInChI=1S/C11H21O6P/c1-8(2)10(12)17-9(3)6-7-16-11(4,5)18(13,14)15/h9H,1,6-7H2,2-5H3,(H2,13,14,15)
InChIKeyGGNXNZQROIEQAZ-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.81
Rot. Bonds7

About 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid

2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid (PubChem CID 155032122) has the molecular formula C11H21O6P and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid
PubChem CID155032122
Molecular FormulaC11H21O6P
Molecular Weight280.26 g/mol
Exact Mass280.11
IUPAC Name2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid
SMILESC=C(C)C(=O)OC(C)CCOC(C)(C)P(=O)(O)O
InChIInChI=1S/C11H21O6P/c1-8(2)10(12)17-9(3)6-7-16-11(4,5)18(13,14)15/h9H,1,6-7H2,2-5H3,(H2,13,14,15)
InChIKeyGGNXNZQROIEQAZ-UHFFFAOYSA-N
XLogP1.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate
CID 22259481
2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid
CID 174599714
4-(diethylamino)butan-2-yl 2-methylprop-2-enoate
CID 142730754
trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium
CID 175314160
1-[1-[1-[1-[1-[1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 22918055
1-methoxysilylpropan-2-yl 2-methylprop-2-enoate
CID 154050270
[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
CID 139818991

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid?
The IUPAC name of 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid (CID 155032122) is 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid.
What is the SMILES notation for 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid?
The canonical SMILES for 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid is C=C(C)C(=O)OC(C)CCOC(C)(C)P(=O)(O)O.
What is the InChIKey of 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid?
The InChIKey is GGNXNZQROIEQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O6P/c1-8(2)10(12)17-9(3)6-7-16-11(4,5)18(13,14)15/h9H,1,6-7H2,2-5H3,(H2,13,14,15).
What are the key properties of 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid?
2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid has a molecular weight of 280.26 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid is sourced from PubChem (CID 155032122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).