4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal

C15H32O7P2 — CID 135001316

IUPAC4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal
SMILESCCOP(=O)(OCC)C(CC(C=O)C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C15H32O7P2/c1-7-19-23(17,20-8-2)15(11-14(12-16)13(5)6)24(18,21-9-3)22-10-4/h12-15H,7-11H2,1-6H3
InChIKeySQGQMHZTEIHDSY-UHFFFAOYSA-N
MW386.36 g/mol
LogP4.71
Rot. Bonds14

About 4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal

4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal (PubChem CID 135001316) has the molecular formula C15H32O7P2 and a molecular weight of 386.36 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal
PubChem CID135001316
Molecular FormulaC15H32O7P2
Molecular Weight386.36 g/mol
Exact Mass386.16
IUPAC Name4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal
SMILESCCOP(=O)(OCC)C(CC(C=O)C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C15H32O7P2/c1-7-19-23(17,20-8-2)15(11-14(12-16)13(5)6)24(18,21-9-3)22-10-4/h12-15H,7-11H2,1-6H3
InChIKeySQGQMHZTEIHDSY-UHFFFAOYSA-N
XLogP4.71
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
CID 23283927
1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
1,1,2-tris(diethoxyphosphoryl)ethane
CID 10160299
2-amino-4,4-bis(diethoxyphosphoryl)butanamide
CID 134929357
2-diethoxyphosphorylbutane
CID 2733649
1-diethoxyphosphorylethanamine
CID 5149858
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
3-diethoxyphosphoryl-2,2,5-trimethylhexane
CID 87328302
3-diethoxyphosphorylbut-1-ene
CID 13357671
3,3-bis(diethoxyphosphoryl)propanenitrile
CID 15162590
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol
CID 10944092

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal (CID 135001316) is 4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal is CCOP(=O)(OCC)C(CC(C=O)C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal?
The InChIKey is SQGQMHZTEIHDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O7P2/c1-7-19-23(17,20-8-2)15(11-14(12-16)13(5)6)24(18,21-9-3)22-10-4/h12-15H,7-11H2,1-6H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal?
4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal has a molecular weight of 386.36 g/mol, XLogP of 4.71, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal is sourced from PubChem (CID 135001316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).