1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one

C26H47N2O6P — CID 167712327

IUPAC1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one
SMILESCCCC(=O)CCP(=O)(N(CCC(=O)CC)CCC(=O)CC)N(CCC(=O)CC)CCC(=O)CC
InChIInChI=1S/C26H47N2O6P/c1-6-11-26(33)16-21-35(34,27(17-12-22(29)7-2)18-13-23(30)8-3)28(19-14-24(31)9-4)20-15-25(32)10-5/h6-21H2,1-5H3
InChIKeyXPGGNFYLNKTTEW-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.02
Rot. Bonds23

About 1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one

1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one (PubChem CID 167712327) has the molecular formula C26H47N2O6P and a molecular weight of 514.64 g/mol. Its IUPAC name is 1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one.

Molecular Properties

Compound Name1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one
PubChem CID167712327
Molecular FormulaC26H47N2O6P
Molecular Weight514.64 g/mol
Exact Mass514.32
IUPAC Name1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one
SMILESCCCC(=O)CCP(=O)(N(CCC(=O)CC)CCC(=O)CC)N(CCC(=O)CC)CCC(=O)CC
InChIInChI=1S/C26H47N2O6P/c1-6-11-26(33)16-21-35(34,27(17-12-22(29)7-2)18-13-23(30)8-3)28(19-14-24(31)9-4)20-15-25(32)10-5/h6-21H2,1-5H3
InChIKeyXPGGNFYLNKTTEW-UHFFFAOYSA-N
XLogP5.02
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptane-3,5-dione;bis(hexan-3-one)
CID 161435839
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
decan-4-one;heptan-3-one
CID 158463149
heptadecane-3,7,11,15-tetrone
CID 160942813
ethyl(2-oxopentyl)phosphinic acid
CID 118026065
tridecane-4,10-dione
CID 158766358
8-[methyl(5-oxooctyl)amino]octan-4-one
CID 159906719
tetracosane-3,13-dione
CID 143607999
4,7-dioxononanoic acid
CID 131853038
methanol;octan-4-one
CID 174820687
tridecane-4,9-dione
CID 166698782
N,N-dibromobutanamide
CID 154147629

Frequently Asked Questions

What is the IUPAC name of 1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one?
The IUPAC name of 1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one (CID 167712327) is 1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one.
What is the SMILES notation for 1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one?
The canonical SMILES for 1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one is CCCC(=O)CCP(=O)(N(CCC(=O)CC)CCC(=O)CC)N(CCC(=O)CC)CCC(=O)CC.
What is the InChIKey of 1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one?
The InChIKey is XPGGNFYLNKTTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N2O6P/c1-6-11-26(33)16-21-35(34,27(17-12-22(29)7-2)18-13-23(30)8-3)28(19-14-24(31)9-4)20-15-25(32)10-5/h6-21H2,1-5H3.
What are the key properties of 1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one?
1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one has a molecular weight of 514.64 g/mol, XLogP of 5.02, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis[bis(3-oxopentyl)amino]phosphorylhexan-3-one is sourced from PubChem (CID 167712327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).