5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide

C13H25O4P — CID 134860460

IUPAC5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC/C=C\[C@H](CCCC)OP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C13H25O4P/c1-5-7-9-12(8-6-2)17-18(14)15-10-13(3,4)11-16-18/h6,8,12H,5,7,9-11H2,1-4H3/b8-6-/t12-/m1/s1
InChIKeyINPJKPOZQNJWRI-XYLWRLHESA-N
MW276.31 g/mol
LogP4.32
Rot. Bonds6

About 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide

5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 134860460) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID134860460
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Name5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC/C=C\[C@H](CCCC)OP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C13H25O4P/c1-5-7-9-12(8-6-2)17-18(14)15-10-13(3,4)11-16-18/h6,8,12H,5,7,9-11H2,1-4H3/b8-6-/t12-/m1/s1
InChIKeyINPJKPOZQNJWRI-XYLWRLHESA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide (CID 134860460) is 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide is C/C=C\[C@H](CCCC)OP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is INPJKPOZQNJWRI-XYLWRLHESA-N. The full InChI is InChI=1S/C13H25O4P/c1-5-7-9-12(8-6-2)17-18(14)15-10-13(3,4)11-16-18/h6,8,12H,5,7,9-11H2,1-4H3/b8-6-/t12-/m1/s1.
What are the key properties of 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide?
5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 276.31 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(Z,4S)-oct-2-en-4-yl]oxy-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 134860460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).