tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate

C13H23O5P — CID 134859473

IUPACtert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate
SMILESCC(C)OP(=O)(C#CC(=O)OC(C)(C)C)OC(C)C
InChIInChI=1S/C13H23O5P/c1-10(2)17-19(15,18-11(3)4)9-8-12(14)16-13(5,6)7/h10-11H,1-7H3
InChIKeyFHDHMPPAYPZGGD-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate

tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate (PubChem CID 134859473) has the molecular formula C13H23O5P and a molecular weight of 290.30 g/mol. Its IUPAC name is tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate
PubChem CID134859473
Molecular FormulaC13H23O5P
Molecular Weight290.30 g/mol
Exact Mass290.13
IUPAC Nametert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate
SMILESCC(C)OP(=O)(C#CC(=O)OC(C)(C)C)OC(C)C
InChIInChI=1S/C13H23O5P/c1-10(2)17-19(15,18-11(3)4)9-8-12(14)16-13(5,6)7/h10-11H,1-7H3
InChIKeyFHDHMPPAYPZGGD-UHFFFAOYSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate?
The IUPAC name of tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate (CID 134859473) is tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate.
What is the SMILES notation for tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate?
The canonical SMILES for tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate is CC(C)OP(=O)(C#CC(=O)OC(C)(C)C)OC(C)C.
What is the InChIKey of tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate?
The InChIKey is FHDHMPPAYPZGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O5P/c1-10(2)17-19(15,18-11(3)4)9-8-12(14)16-13(5,6)7/h10-11H,1-7H3.
What are the key properties of tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate?
tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate has a molecular weight of 290.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate is sourced from PubChem (CID 134859473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).