[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid

C9H17O5P — CID 139818991

IUPAC[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
SMILESC=C(C)C(=O)OCCC(C)CP(=O)(O)O
InChIInChI=1S/C9H17O5P/c1-7(2)9(10)14-5-4-8(3)6-15(11,12)13/h8H,1,4-6H2,2-3H3,(H2,11,12,13)
InChIKeyUCMJIVIQVPRXGU-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.31
Rot. Bonds6

About [2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid

[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid (PubChem CID 139818991) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is [2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid.

Molecular Properties

Compound Name[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
PubChem CID139818991
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Name[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
SMILESC=C(C)C(=O)OCCC(C)CP(=O)(O)O
InChIInChI=1S/C9H17O5P/c1-7(2)9(10)14-5-4-8(3)6-15(11,12)13/h8H,1,4-6H2,2-3H3,(H2,11,12,13)
InChIKeyUCMJIVIQVPRXGU-UHFFFAOYSA-N
XLogP1.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid
CID 87771040
[4-(dimethylamino)-3-methylbutyl] 2-methylprop-2-enoate
CID 170780631
[5-(dimethylamino)-3-methylpentyl] 2-methylprop-2-enoate
CID 11367867
11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid
CID 87528739
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid
CID 176795551
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate
CID 174564236
methyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphinic acid
CID 130373144
2-aminoethyl 2-methylprop-2-enoate;phosphoric acid
CID 86256248
ethylphosphonic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 174621841

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid?
The IUPAC name of [2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid (CID 139818991) is [2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid.
What is the SMILES notation for [2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid?
The canonical SMILES for [2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid is C=C(C)C(=O)OCCC(C)CP(=O)(O)O.
What is the InChIKey of [2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid?
The InChIKey is UCMJIVIQVPRXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O5P/c1-7(2)9(10)14-5-4-8(3)6-15(11,12)13/h8H,1,4-6H2,2-3H3,(H2,11,12,13).
What are the key properties of [2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid?
[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid has a molecular weight of 236.20 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid is sourced from PubChem (CID 139818991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).