1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene

C11H21O3P — CID 12525103

IUPAC1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene
SMILESCC(C)=C=CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C11H21O3P/c1-9(2)7-8-15(12,13-10(3)4)14-11(5)6/h8,10-11H,1-6H3
InChIKeyGRBNKZHFJQZXGH-UHFFFAOYSA-N
MW232.26 g/mol
LogP4.11
Rot. Bonds5

About 1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene

1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene (PubChem CID 12525103) has the molecular formula C11H21O3P and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene.

Molecular Properties

Compound Name1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene
PubChem CID12525103
Molecular FormulaC11H21O3P
Molecular Weight232.26 g/mol
Exact Mass232.12
IUPAC Name1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene
SMILESCC(C)=C=CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C11H21O3P/c1-9(2)7-8-15(12,13-10(3)4)14-11(5)6/h8,10-11H,1-6H3
InChIKeyGRBNKZHFJQZXGH-UHFFFAOYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene?
The IUPAC name of 1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene (CID 12525103) is 1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene.
What is the SMILES notation for 1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene?
The canonical SMILES for 1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene is CC(C)=C=CP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene?
The InChIKey is GRBNKZHFJQZXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O3P/c1-9(2)7-8-15(12,13-10(3)4)14-11(5)6/h8,10-11H,1-6H3.
What are the key properties of 1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene?
1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene has a molecular weight of 232.26 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-di(propan-2-yloxy)phosphoryl-3-methylbuta-1,2-diene is sourced from PubChem (CID 12525103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).