3-diethoxyphosphorylbutanal

C8H17O4P — CID 12682411

IUPAC3-diethoxyphosphorylbutanal
SMILESCCOP(=O)(OCC)C(C)CC=O
InChIInChI=1S/C8H17O4P/c1-4-11-13(10,12-5-2)8(3)6-7-9/h7-8H,4-6H2,1-3H3
InChIKeySJAZTKTZNASTDD-UHFFFAOYSA-N
MW208.19 g/mol
LogP2.23
Rot. Bonds7

About 3-diethoxyphosphorylbutanal

3-diethoxyphosphorylbutanal (PubChem CID 12682411) has the molecular formula C8H17O4P and a molecular weight of 208.19 g/mol. Its IUPAC name is 3-diethoxyphosphorylbutanal.

Molecular Properties

Compound Name3-diethoxyphosphorylbutanal
PubChem CID12682411
Molecular FormulaC8H17O4P
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Name3-diethoxyphosphorylbutanal
SMILESCCOP(=O)(OCC)C(C)CC=O
InChIInChI=1S/C8H17O4P/c1-4-11-13(10,12-5-2)8(3)6-7-9/h7-8H,4-6H2,1-3H3
InChIKeySJAZTKTZNASTDD-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Diethoxyphosphinyl)propanal
CID 11816380
Diethyl (3-oxobutyl)phosphonate
CID 14033
Diethyl (2-oxobutyl)phosphonate
CID 4662402
Phosphonic acid, (1-methyl-2-oxopropyl)-, diethyl ester
CID 10878355
Oxopropylphosphonic acid dimethyl ester
CID 11147922
2-(Diethoxyphosphoryl)butanal
CID 4885879
3-Diethoxyphosphorylpentan-2-one
CID 10900195
5,5-Bis(diethoxyphosphoryl)pentanal
CID 12102994
1-Diethoxyphosphorylpentan-1-one
CID 12617036
1-Di(propan-2-yloxy)phosphorylbutan-1-one
CID 15685101
Bis(diethoxyphosphoryl)acetic aldehyde
CID 21532204
Diethyl (1-oxopentan-2-yl)phosphonate
CID 4642092

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylbutanal?
The IUPAC name of 3-diethoxyphosphorylbutanal (CID 12682411) is 3-diethoxyphosphorylbutanal.
What is the SMILES notation for 3-diethoxyphosphorylbutanal?
The canonical SMILES for 3-diethoxyphosphorylbutanal is CCOP(=O)(OCC)C(C)CC=O.
What is the InChIKey of 3-diethoxyphosphorylbutanal?
The InChIKey is SJAZTKTZNASTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O4P/c1-4-11-13(10,12-5-2)8(3)6-7-9/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-diethoxyphosphorylbutanal?
3-diethoxyphosphorylbutanal has a molecular weight of 208.19 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylbutanal is sourced from PubChem (CID 12682411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).