4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol

C27H40N2O9 — CID 174488862

IUPAC4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.CCCCN1CC(COCC2CN(CCCC)C(=O)C(=O)O2)OC(=O)C1=O
InChIInChI=1S/C18H28N2O7.C9H12O2/c1-3-5-7-19-9-13(26-17(23)15(19)21)11-25-12-14-10-20(8-6-4-2)16(22)18(24)27-14;1-2-9(10,11)8-6-4-3-5-7-8/h13-14H,3-12H2,1-2H3;3-7,10-11H,2H2,1H3
InChIKeyRTGLWWBWPFHPRJ-UHFFFAOYSA-N
MW536.62 g/mol
LogP1.35
Rot. Bonds12

About 4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol

4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol (PubChem CID 174488862) has the molecular formula C27H40N2O9 and a molecular weight of 536.62 g/mol. Its IUPAC name is 4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol.

Molecular Properties

Compound Name4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol
PubChem CID174488862
Molecular FormulaC27H40N2O9
Molecular Weight536.62 g/mol
Exact Mass536.27
IUPAC Name4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.CCCCN1CC(COCC2CN(CCCC)C(=O)C(=O)O2)OC(=O)C1=O
InChIInChI=1S/C18H28N2O7.C9H12O2/c1-3-5-7-19-9-13(26-17(23)15(19)21)11-25-12-14-10-20(8-6-4-2)16(22)18(24)27-14;1-2-9(10,11)8-6-4-3-5-7-8/h13-14H,3-12H2,1-2H3;3-7,10-11H,2H2,1H3
InChIKeyRTGLWWBWPFHPRJ-UHFFFAOYSA-N
XLogP1.35
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol?
The IUPAC name of 4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol (CID 174488862) is 4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol.
What is the SMILES notation for 4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol?
The canonical SMILES for 4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol is CCC(O)(O)c1ccccc1.CCCCN1CC(COCC2CN(CCCC)C(=O)C(=O)O2)OC(=O)C1=O.
What is the InChIKey of 4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol?
The InChIKey is RTGLWWBWPFHPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O7.C9H12O2/c1-3-5-7-19-9-13(26-17(23)15(19)21)11-25-12-14-10-20(8-6-4-2)16(22)18(24)27-14;1-2-9(10,11)8-6-4-3-5-7-8/h13-14H,3-12H2,1-2H3;3-7,10-11H,2H2,1H3.
What are the key properties of 4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol?
4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol has a molecular weight of 536.62 g/mol, XLogP of 1.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-[(4-butyl-5,6-dioxomorpholin-2-yl)methoxymethyl]morpholine-2,3-dione;1-phenylpropane-1,1-diol is sourced from PubChem (CID 174488862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).