5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide

C8H13O3P — CID 11994960

IUPAC5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide
SMILESCC#CP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C8H13O3P/c1-4-5-12(9)10-6-8(2,3)7-11-12/h6-7H2,1-3H3
InChIKeyIODATUDQDVTCDP-UHFFFAOYSA-N
MW188.16 g/mol
LogP2.23
Rot. Bonds

About 5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide

5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide (PubChem CID 11994960) has the molecular formula C8H13O3P and a molecular weight of 188.16 g/mol. Its IUPAC name is 5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide
PubChem CID11994960
Molecular FormulaC8H13O3P
Molecular Weight188.16 g/mol
Exact Mass188.06
IUPAC Name5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide
SMILESCC#CP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C8H13O3P/c1-4-5-12(9)10-6-8(2,3)7-11-12/h6-7H2,1-3H3
InChIKeyIODATUDQDVTCDP-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide?
The IUPAC name of 5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide (CID 11994960) is 5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide?
The canonical SMILES for 5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide is CC#CP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide?
The InChIKey is IODATUDQDVTCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O3P/c1-4-5-12(9)10-6-8(2,3)7-11-12/h6-7H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide?
5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide has a molecular weight of 188.16 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-prop-1-ynyl-1,3,2lambda5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 11994960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).