2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate

C24H48NO7P — CID 139303195

IUPAC2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
SMILESCCC(C)(CC)OP(=O)(OCCOC(=O)C(C)(C)CCN1CCOCC1)OC(C)(CC)CC
InChIInChI=1S/C24H48NO7P/c1-9-23(7,10-2)31-33(27,32-24(8,11-3)12-4)30-20-19-29-21(26)22(5,6)13-14-25-15-17-28-18-16-25/h9-20H2,1-8H3
InChIKeySYLVSLODWZLWSP-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.59
Rot. Bonds16

About 2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate

2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate (PubChem CID 139303195) has the molecular formula C24H48NO7P and a molecular weight of 493.62 g/mol. Its IUPAC name is 2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate.

Molecular Properties

Compound Name2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
PubChem CID139303195
Molecular FormulaC24H48NO7P
Molecular Weight493.62 g/mol
Exact Mass493.32
IUPAC Name2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
SMILESCCC(C)(CC)OP(=O)(OCCOC(=O)C(C)(C)CCN1CCOCC1)OC(C)(CC)CC
InChIInChI=1S/C24H48NO7P/c1-9-23(7,10-2)31-33(27,32-24(8,11-3)12-4)30-20-19-29-21(26)22(5,6)13-14-25-15-17-28-18-16-25/h9-20H2,1-8H3
InChIKeySYLVSLODWZLWSP-UHFFFAOYSA-N
XLogP5.59
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.59
H-Bond Donors ≤ 50
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

2-[hydroxy(methoxy)phosphoryl]oxyethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134417479
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232893
2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 126560039
2-[[2,2-dimethylpropyl-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 135276580
2-dimethoxyphosphinothioylsulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118262907
(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid
CID 145397603
2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232921
2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid
CID 145237039
ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 142489153
methane;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
CID 159132677
2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
CID 130474489

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The IUPAC name of 2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate (CID 139303195) is 2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate.
What is the SMILES notation for 2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The canonical SMILES for 2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate is CCC(C)(CC)OP(=O)(OCCOC(=O)C(C)(C)CCN1CCOCC1)OC(C)(CC)CC.
What is the InChIKey of 2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
The InChIKey is SYLVSLODWZLWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48NO7P/c1-9-23(7,10-2)31-33(27,32-24(8,11-3)12-4)30-20-19-29-21(26)22(5,6)13-14-25-15-17-28-18-16-25/h9-20H2,1-8H3.
What are the key properties of 2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate?
2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate has a molecular weight of 493.62 g/mol, XLogP of 5.59, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate is sourced from PubChem (CID 139303195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).