2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal

C15H24NO3P — CID 177144743

IUPAC2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal
SMILES[H]/P=C1\C=CC(=O)N1CCC(C)(C)OCCC(C)(C)C=O
InChIInChI=1S/C15H24NO3P/c1-14(2,11-17)8-10-19-15(3,4)7-9-16-12(18)5-6-13(16)20/h5-6,11,20H,7-10H2,1-4H3
InChIKeyJOJJDWBUSIGMQJ-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.46
Rot. Bonds8

About 2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal

2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal (PubChem CID 177144743) has the molecular formula C15H24NO3P and a molecular weight of 297.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal
PubChem CID177144743
Molecular FormulaC15H24NO3P
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal
SMILES[H]/P=C1\C=CC(=O)N1CCC(C)(C)OCCC(C)(C)C=O
InChIInChI=1S/C15H24NO3P/c1-14(2,11-17)8-10-19-15(3,4)7-9-16-12(18)5-6-13(16)20/h5-6,11,20H,7-10H2,1-4H3
InChIKeyJOJJDWBUSIGMQJ-UHFFFAOYSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal?
The IUPAC name of 2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal (CID 177144743) is 2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal.
What is the SMILES notation for 2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal?
The canonical SMILES for 2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal is [H]/P=C1\C=CC(=O)N1CCC(C)(C)OCCC(C)(C)C=O.
What is the InChIKey of 2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal?
The InChIKey is JOJJDWBUSIGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO3P/c1-14(2,11-17)8-10-19-15(3,4)7-9-16-12(18)5-6-13(16)20/h5-6,11,20H,7-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal?
2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal has a molecular weight of 297.33 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-methyl-4-(2-oxo-5-phosphanylidenepyrrol-1-yl)butan-2-yl]oxybutanal is sourced from PubChem (CID 177144743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).