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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Related Compounds

CID 10776923
CID 10776923
CID 10561648
CID 10561648
CID 10933847
CID 10933847
CID 11276363
CID 11276363
CID 11459680
CID 11459680
CID 14963268
CID 14963268

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).