hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate

C29H46NO8P — CID 162095205

IUPAChexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate
SMILESCCCCCCOC(=O)CCC(=O)CCP(=O)(NCC(=O)CCC(=O)OCCCCCC)Oc1ccccc1
InChIInChI=1S/C29H46NO8P/c1-3-5-7-12-21-36-28(33)18-16-25(31)20-23-39(35,38-27-14-10-9-11-15-27)30-24-26(32)17-19-29(34)37-22-13-8-6-4-2/h9-11,14-15H,3-8,12-13,16-24H2,1-2H3,(H,30,35)
InChIKeyZEDQABUEBPJNBD-UHFFFAOYSA-N
MW567.66 g/mol
LogP6.18
Rot. Bonds24

About hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate

hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate (PubChem CID 162095205) has the molecular formula C29H46NO8P and a molecular weight of 567.66 g/mol. Its IUPAC name is hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate.

Molecular Properties

Compound Namehexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate
PubChem CID162095205
Molecular FormulaC29H46NO8P
Molecular Weight567.66 g/mol
Exact Mass567.30
IUPAC Namehexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate
SMILESCCCCCCOC(=O)CCC(=O)CCP(=O)(NCC(=O)CCC(=O)OCCCCCC)Oc1ccccc1
InChIInChI=1S/C29H46NO8P/c1-3-5-7-12-21-36-28(33)18-16-25(31)20-23-39(35,38-27-14-10-9-11-15-27)30-24-26(32)17-19-29(34)37-22-13-8-6-4-2/h9-11,14-15H,3-8,12-13,16-24H2,1-2H3,(H,30,35)
InChIKeyZEDQABUEBPJNBD-UHFFFAOYSA-N
XLogP6.18
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-oxo-4-phenylbutanoate
CID 12510433
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
octyl 3-anilinopropanoate
CID 63541566
4-O-benzyl 1-O-octyl butanedioate
CID 528266
ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate
CID 71216005
N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid
CID 122698874
bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))
CID 22413099
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate?
The IUPAC name of hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate (CID 162095205) is hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate.
What is the SMILES notation for hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate?
The canonical SMILES for hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate is CCCCCCOC(=O)CCC(=O)CCP(=O)(NCC(=O)CCC(=O)OCCCCCC)Oc1ccccc1.
What is the InChIKey of hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate?
The InChIKey is ZEDQABUEBPJNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46NO8P/c1-3-5-7-12-21-36-28(33)18-16-25(31)20-23-39(35,38-27-14-10-9-11-15-27)30-24-26(32)17-19-29(34)37-22-13-8-6-4-2/h9-11,14-15H,3-8,12-13,16-24H2,1-2H3,(H,30,35).
What are the key properties of hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate?
hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate has a molecular weight of 567.66 g/mol, XLogP of 6.18, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate is sourced from PubChem (CID 162095205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).