(7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine

C12H23O4P — CID 11459680

IUPAC(7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine
SMILESCCOP(=O)(OCC)/C1=C(\C)OCCCCC1
InChIInChI=1S/C12H23O4P/c1-4-15-17(13,16-5-2)12-9-7-6-8-10-14-11(12)3/h4-10H2,1-3H3/b12-11+
InChIKeyWETSRLAGTRBGBI-VAWYXSNFSA-N
MW262.29 g/mol
LogP4.07
Rot. Bonds5

About (7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine

(7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine (PubChem CID 11459680) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is (7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine.

Molecular Properties

Compound Name(7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine
PubChem CID11459680
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name(7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine
SMILESCCOP(=O)(OCC)/C1=C(\C)OCCCCC1
InChIInChI=1S/C12H23O4P/c1-4-15-17(13,16-5-2)12-9-7-6-8-10-14-11(12)3/h4-10H2,1-3H3/b12-11+
InChIKeyWETSRLAGTRBGBI-VAWYXSNFSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 54.07
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 (7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine?
The IUPAC name of (7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine (CID 11459680) is (7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine.
What is the SMILES notation for (7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine?
The canonical SMILES for (7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine is CCOP(=O)(OCC)/C1=C(\C)OCCCCC1.
What is the InChIKey of (7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine?
The InChIKey is WETSRLAGTRBGBI-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H23O4P/c1-4-15-17(13,16-5-2)12-9-7-6-8-10-14-11(12)3/h4-10H2,1-3H3/b12-11+.
What are the key properties of (7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine?
(7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine has a molecular weight of 262.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-diethoxyphosphoryl-8-methyl-3,4,5,6-tetrahydro-2H-oxocine is sourced from PubChem (CID 11459680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).