(2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid

C11H17O3P — CID 121482116

IUPAC(2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid
SMILESC=CCP(=O)(O)OC(C)(C)C(=C)C#CC
InChIInChI=1S/C11H17O3P/c1-6-8-10(3)11(4,5)14-15(12,13)9-7-2/h7H,2-3,9H2,1,4-5H3,(H,12,13)
InChIKeySOZADFXLVPTURW-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.73
Rot. Bonds5

About (2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid

(2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid (PubChem CID 121482116) has the molecular formula C11H17O3P and a molecular weight of 228.23 g/mol. Its IUPAC name is (2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid.

Molecular Properties

Compound Name(2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid
PubChem CID121482116
Molecular FormulaC11H17O3P
Molecular Weight228.23 g/mol
Exact Mass228.09
IUPAC Name(2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid
SMILESC=CCP(=O)(O)OC(C)(C)C(=C)C#CC
InChIInChI=1S/C11H17O3P/c1-6-8-10(3)11(4,5)14-15(12,13)9-7-2/h7H,2-3,9H2,1,4-5H3,(H,12,13)
InChIKeySOZADFXLVPTURW-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid?
The IUPAC name of (2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid (CID 121482116) is (2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid.
What is the SMILES notation for (2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid?
The canonical SMILES for (2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid is C=CCP(=O)(O)OC(C)(C)C(=C)C#CC.
What is the InChIKey of (2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid?
The InChIKey is SOZADFXLVPTURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O3P/c1-6-8-10(3)11(4,5)14-15(12,13)9-7-2/h7H,2-3,9H2,1,4-5H3,(H,12,13).
What are the key properties of (2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid?
(2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid has a molecular weight of 228.23 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid is sourced from PubChem (CID 121482116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).