3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde

C11H19O5P — CID 11747405

IUPAC3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde
SMILESCCOP(=O)(OCC)C1CCCC(C=O)C1=O
InChIInChI=1S/C11H19O5P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-12)11(10)13/h8-10H,3-7H2,1-2H3
InChIKeyIZMXQEYLWLXMCL-UHFFFAOYSA-N
MW262.24 g/mol
LogP2.19
Rot. Bonds6

About 3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde

3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde (PubChem CID 11747405) has the molecular formula C11H19O5P and a molecular weight of 262.24 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde
PubChem CID11747405
Molecular FormulaC11H19O5P
Molecular Weight262.24 g/mol
Exact Mass262.10
IUPAC Name3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde
SMILESCCOP(=O)(OCC)C1CCCC(C=O)C1=O
InChIInChI=1S/C11H19O5P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-12)11(10)13/h8-10H,3-7H2,1-2H3
InChIKeyIZMXQEYLWLXMCL-UHFFFAOYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-diethoxyphosphorylcyclopropane-1-carbaldehyde
CID 125475013
CID 101403900
CID 101403900
CID 134963868
CID 134963868
3-diethoxyphosphoryl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 87324494
3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride
CID 88508163
(2R,6S)-2-diethoxyphosphoryl-6-methylpiperidine
CID 11402086
1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 11413916
N-diethoxyphosphorylcyclopentanamine
CID 14195307
(2R)-2-diethoxyphosphorylpyrrolidine
CID 10727017
methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 22838120
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
(3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
CID 101429409

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde?
The IUPAC name of 3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde (CID 11747405) is 3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for 3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde is CCOP(=O)(OCC)C1CCCC(C=O)C1=O.
What is the InChIKey of 3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde?
The InChIKey is IZMXQEYLWLXMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O5P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-12)11(10)13/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde?
3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde has a molecular weight of 262.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-2-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 11747405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).