(2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide

C12H22ClO3P — CID 25214611

IUPAC(2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide
SMILESCCCCC1=C(Cl)[C@](C)(CC)O[P@]1(=O)OCC
InChIInChI=1S/C12H22ClO3P/c1-5-8-9-10-11(13)12(4,6-2)16-17(10,14)15-7-3/h5-9H2,1-4H3/t12-,17+/m0/s1
InChIKeyDIMRFOZLQYAMOU-YVEFUNNKSA-N
MW280.73 g/mol
LogP5.06
Rot. Bonds6

About (2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide

(2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide (PubChem CID 25214611) has the molecular formula C12H22ClO3P and a molecular weight of 280.73 g/mol. Its IUPAC name is (2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide.

Molecular Properties

Compound Name(2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide
PubChem CID25214611
Molecular FormulaC12H22ClO3P
Molecular Weight280.73 g/mol
Exact Mass280.10
IUPAC Name(2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide
SMILESCCCCC1=C(Cl)[C@](C)(CC)O[P@]1(=O)OCC
InChIInChI=1S/C12H22ClO3P/c1-5-8-9-10-11(13)12(4,6-2)16-17(10,14)15-7-3/h5-9H2,1-4H3/t12-,17+/m0/s1
InChIKeyDIMRFOZLQYAMOU-YVEFUNNKSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.73
LogP ≤ 55.06
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 (2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide?
The IUPAC name of (2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide (CID 25214611) is (2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide.
What is the SMILES notation for (2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide?
The canonical SMILES for (2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide is CCCCC1=C(Cl)[C@](C)(CC)O[P@]1(=O)OCC.
What is the InChIKey of (2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide?
The InChIKey is DIMRFOZLQYAMOU-YVEFUNNKSA-N. The full InChI is InChI=1S/C12H22ClO3P/c1-5-8-9-10-11(13)12(4,6-2)16-17(10,14)15-7-3/h5-9H2,1-4H3/t12-,17+/m0/s1.
What are the key properties of (2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide?
(2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide has a molecular weight of 280.73 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide is sourced from PubChem (CID 25214611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).