6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine

C11H21O4P — CID 11425160

IUPAC6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine
SMILESCCOP(=O)(OCC)C1=C(C)OCCCC1
InChIInChI=1S/C11H21O4P/c1-4-14-16(12,15-5-2)11-8-6-7-9-13-10(11)3/h4-9H2,1-3H3
InChIKeyVSNOMYIMZYNBSC-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.68
Rot. Bonds5

About 6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine

6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine (PubChem CID 11425160) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is 6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine.

Molecular Properties

Compound Name6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine
PubChem CID11425160
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine
SMILESCCOP(=O)(OCC)C1=C(C)OCCCC1
InChIInChI=1S/C11H21O4P/c1-4-14-16(12,15-5-2)11-8-6-7-9-13-10(11)3/h4-9H2,1-3H3
InChIKeyVSNOMYIMZYNBSC-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine?
The IUPAC name of 6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine (CID 11425160) is 6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine.
What is the SMILES notation for 6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine?
The canonical SMILES for 6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine is CCOP(=O)(OCC)C1=C(C)OCCCC1.
What is the InChIKey of 6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine?
The InChIKey is VSNOMYIMZYNBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O4P/c1-4-14-16(12,15-5-2)11-8-6-7-9-13-10(11)3/h4-9H2,1-3H3.
What are the key properties of 6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine?
6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine has a molecular weight of 248.26 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diethoxyphosphoryl-7-methyl-2,3,4,5-tetrahydrooxepine is sourced from PubChem (CID 11425160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).