1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide

C14H21O4P — CID 118213342

IUPAC1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide
SMILESCCOCCC1OP(=O)(OCC)c2c(C)cccc21
InChIInChI=1S/C14H21O4P/c1-4-16-10-9-13-12-8-6-7-11(3)14(12)19(15,18-13)17-5-2/h6-8,13H,4-5,9-10H2,1-3H3
InChIKeyJLAJVAPGHNKGFW-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.35
Rot. Bonds6

About 1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide

1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide (PubChem CID 118213342) has the molecular formula C14H21O4P and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide.

Molecular Properties

Compound Name1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide
PubChem CID118213342
Molecular FormulaC14H21O4P
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide
SMILESCCOCCC1OP(=O)(OCC)c2c(C)cccc21
InChIInChI=1S/C14H21O4P/c1-4-16-10-9-13-12-8-6-7-11(3)14(12)19(15,18-13)17-5-2/h6-8,13H,4-5,9-10H2,1-3H3
InChIKeyJLAJVAPGHNKGFW-UHFFFAOYSA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide?
The IUPAC name of 1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide (CID 118213342) is 1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide.
What is the SMILES notation for 1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide?
The canonical SMILES for 1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide is CCOCCC1OP(=O)(OCC)c2c(C)cccc21.
What is the InChIKey of 1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide?
The InChIKey is JLAJVAPGHNKGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O4P/c1-4-16-10-9-13-12-8-6-7-11(3)14(12)19(15,18-13)17-5-2/h6-8,13H,4-5,9-10H2,1-3H3.
What are the key properties of 1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide?
1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide has a molecular weight of 284.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(2-ethoxyethyl)-7-methyl-3H-2,1λ5-benzoxaphosphole 1-oxide is sourced from PubChem (CID 118213342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).