2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide

C6H13O3P — CID 12579739

IUPAC2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide
SMILESCP1(=O)OCCCCCO1
InChIInChI=1S/C6H13O3P/c1-10(7)8-5-3-2-4-6-9-10/h2-6H2,1H3
InChIKeyPORBPPWYMDQLSU-UHFFFAOYSA-N
MW164.14 g/mol
LogP2.03
Rot. Bonds

About 2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide

2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide (PubChem CID 12579739) has the molecular formula C6H13O3P and a molecular weight of 164.14 g/mol. Its IUPAC name is 2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide.

Molecular Properties

Compound Name2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide
PubChem CID12579739
Molecular FormulaC6H13O3P
Molecular Weight164.14 g/mol
Exact Mass164.06
IUPAC Name2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide
SMILESCP1(=O)OCCCCCO1
InChIInChI=1S/C6H13O3P/c1-10(7)8-5-3-2-4-6-9-10/h2-6H2,1H3
InChIKeyPORBPPWYMDQLSU-UHFFFAOYSA-N
XLogP2.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 52.03
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-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide?
The IUPAC name of 2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide (CID 12579739) is 2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide.
What is the SMILES notation for 2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide?
The canonical SMILES for 2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide is CP1(=O)OCCCCCO1.
What is the InChIKey of 2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide?
The InChIKey is PORBPPWYMDQLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O3P/c1-10(7)8-5-3-2-4-6-9-10/h2-6H2,1H3.
What are the key properties of 2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide?
2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide has a molecular weight of 164.14 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide is sourced from PubChem (CID 12579739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).