N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde

C21H41NO9 — CID 159027774

IUPACN,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde
SMILESC=O.CCN(CC)CC.CCOC(=O)C(CO)(CO)C(C)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/C8H14O5.C6H15N.C6H10O3.CH2O/c1-3-13-7(12)8(4-9,5-10)6(2)11;1-4-7(5-2)6-3;1-3-9-6(8)4-5(2)7;1-2/h9-10H,3-5H2,1-2H3;4-6H2,1-3H3;3-4H2,1-2H3;1H2
InChIKeyJUMKOKIROQAHPD-UHFFFAOYSA-N
MW451.56 g/mol
LogP0.80
Rot. Bonds11

About N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde

N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde (PubChem CID 159027774) has the molecular formula C21H41NO9 and a molecular weight of 451.56 g/mol. Its IUPAC name is N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde.

Molecular Properties

Compound NameN,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde
PubChem CID159027774
Molecular FormulaC21H41NO9
Molecular Weight451.56 g/mol
Exact Mass451.28
IUPAC NameN,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde
SMILESC=O.CCN(CC)CC.CCOC(=O)C(CO)(CO)C(C)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/C8H14O5.C6H15N.C6H10O3.CH2O/c1-3-13-7(12)8(4-9,5-10)6(2)11;1-4-7(5-2)6-3;1-3-9-6(8)4-5(2)7;1-2/h9-10H,3-5H2,1-2H3;4-6H2,1-3H3;3-4H2,1-2H3;1H2
InChIKeyJUMKOKIROQAHPD-UHFFFAOYSA-N
XLogP0.80
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 161351489
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ethyl 3-oxobutanoate;λ2-stannane
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cobalt;ethyl 3-oxobutanoate
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silver ethyl 3-oxobutanoate
CID 158624543
CID 87233794
CID 87233794
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
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ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
CID 14911858
tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate
CID 158748387
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde?
The IUPAC name of N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde (CID 159027774) is N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde.
What is the SMILES notation for N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde?
The canonical SMILES for N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde is C=O.CCN(CC)CC.CCOC(=O)C(CO)(CO)C(C)=O.CCOC(=O)CC(C)=O.
What is the InChIKey of N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde?
The InChIKey is JUMKOKIROQAHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5.C6H15N.C6H10O3.CH2O/c1-3-13-7(12)8(4-9,5-10)6(2)11;1-4-7(5-2)6-3;1-3-9-6(8)4-5(2)7;1-2/h9-10H,3-5H2,1-2H3;4-6H2,1-3H3;3-4H2,1-2H3;1H2.
What are the key properties of N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde?
N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde has a molecular weight of 451.56 g/mol, XLogP of 0.80, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;ethyl 2,2-bis(hydroxymethyl)-3-oxobutanoate;ethyl 3-oxobutanoate;formaldehyde is sourced from PubChem (CID 159027774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).