2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide

C7H11O3P — CID 12841071

IUPAC2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCC(C)=C=CP1(=O)OCCO1
InChIInChI=1S/C7H11O3P/c1-7(2)3-6-11(8)9-4-5-10-11/h6H,4-5H2,1-2H3
InChIKeyKPDQDUOUSNVSML-UHFFFAOYSA-N
MW174.14 g/mol
LogP2.31
Rot. Bonds1

About 2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide

2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide (PubChem CID 12841071) has the molecular formula C7H11O3P and a molecular weight of 174.14 g/mol. Its IUPAC name is 2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide.

Molecular Properties

Compound Name2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide
PubChem CID12841071
Molecular FormulaC7H11O3P
Molecular Weight174.14 g/mol
Exact Mass174.04
IUPAC Name2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCC(C)=C=CP1(=O)OCCO1
InChIInChI=1S/C7H11O3P/c1-7(2)3-6-11(8)9-4-5-10-11/h6H,4-5H2,1-2H3
InChIKeyKPDQDUOUSNVSML-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 52.31
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 2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide?
The IUPAC name of 2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide (CID 12841071) is 2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide.
What is the SMILES notation for 2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide?
The canonical SMILES for 2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide is CC(C)=C=CP1(=O)OCCO1.
What is the InChIKey of 2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide?
The InChIKey is KPDQDUOUSNVSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O3P/c1-7(2)3-6-11(8)9-4-5-10-11/h6H,4-5H2,1-2H3.
What are the key properties of 2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide?
2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide has a molecular weight of 174.14 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbuta-1,2-dienyl)-1,3,2λ5-dioxaphospholane 2-oxide is sourced from PubChem (CID 12841071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).