2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

C9H19O4P — CID 70914809

IUPAC2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCOP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C9H19O4P/c1-4-5-6-11-14(10)12-7-9(2,3)8-13-14/h4-8H2,1-3H3
InChIKeyQFKRVXFNWAYGQQ-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.98
Rot. Bonds4

About 2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 70914809) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID70914809
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCOP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C9H19O4P/c1-4-5-6-11-14(10)12-7-9(2,3)8-13-14/h4-8H2,1-3H3
InChIKeyQFKRVXFNWAYGQQ-UHFFFAOYSA-N
XLogP2.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-5,5-dimethyl-1,3,2lambda5-dioxaphosphinan-2-one
CID 285304
(5-Ethyl-2-methyl-2-oxido-1,3,2-dioxaphosphinan-5-yl)methyl methyl methylphosphonate
CID 94516
1,3,2-Dioxaphosphorinane, 5,5-dimethyl-, 2-oxide
CID 6335186
2,2'-Oxybis(5,5-dimethyl-1,3,2-dioxaphosphorinane) 2,2'-dioxide
CID 77715
1,3,2-Dioxaphosphorinane, 2-methoxy-5,5-dimethyl-, 2-oxide
CID 371769
2-[(5,5-Dimethyl-2-oxo-1,3,2lambda~5~-dioxaphosphinan-2-yl)methyl]-5,5-dimethyl-1,3,2lambda~5~-dioxaphosphinan-2-one
CID 2778008
2,2'-Bi-1,3,2-dioxaphosphorinane, 5,5,5',5'-tetramethyl-, 2,2'-dioxide
CID 549736
1,3,2-Dioxaphosphorinane, 2,2'-[(2,2-dimethyl-1,3-propanediyl)bis(oxy)]bis[5,5-dimethyl-, 2,2'-dioxide
CID 116956
2-Ethoxy-5,5-dimethyl-1,3,2lambda~5~-dioxaphosphinan-2-one
CID 271727
2-[(5,5-Dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 3832089
2-t-Butoxy-4-methyl-2-oxo-1,3,2-dioxaphosphorinane
CID 102249140
(5,5-Dimethyl-1,3,2-dioxaphosphinan-2-yl) diethyl phosphate
CID 371770

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 70914809) is 2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is CCCCOP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is QFKRVXFNWAYGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-4-5-6-11-14(10)12-7-9(2,3)8-13-14/h4-8H2,1-3H3.
What are the key properties of 2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 222.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 70914809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).