N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid

C21H35NO8 — CID 123807988

IUPACN,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)/C=C\C(=O)O.CCN(CC)CC
InChIInChI=1S/C15H20O8.C6H15N/c1-2-13(18)22-10-11-23-14(19)6-4-3-5-9-21-15(20)8-7-12(16)17;1-4-7(5-2)6-3/h2,7-8H,1,3-6,9-11H2,(H,16,17);4-6H2,1-3H3/b8-7-;
InChIKeyYZTWQDUZSAKQAL-CFYXSCKTSA-N
MW429.51 g/mol
LogP2.35
Rot. Bonds15

About N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid

N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid (PubChem CID 123807988) has the molecular formula C21H35NO8 and a molecular weight of 429.51 g/mol. Its IUPAC name is N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid
PubChem CID123807988
Molecular FormulaC21H35NO8
Molecular Weight429.51 g/mol
Exact Mass429.24
IUPAC NameN,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)/C=C\C(=O)O.CCN(CC)CC
InChIInChI=1S/C15H20O8.C6H15N/c1-2-13(18)22-10-11-23-14(19)6-4-3-5-9-21-15(20)8-7-12(16)17;1-4-7(5-2)6-3/h2,7-8H,1,3-6,9-11H2,(H,16,17);4-6H2,1-3H3/b8-7-;
InChIKeyYZTWQDUZSAKQAL-CFYXSCKTSA-N
XLogP2.35
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid?
The IUPAC name of N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid (CID 123807988) is N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid.
What is the SMILES notation for N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid?
The canonical SMILES for N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid is C=CC(=O)OCCOC(=O)CCCCCOC(=O)/C=C\C(=O)O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid?
The InChIKey is YZTWQDUZSAKQAL-CFYXSCKTSA-N. The full InChI is InChI=1S/C15H20O8.C6H15N/c1-2-13(18)22-10-11-23-14(19)6-4-3-5-9-21-15(20)8-7-12(16)17;1-4-7(5-2)6-3/h2,7-8H,1,3-6,9-11H2,(H,16,17);4-6H2,1-3H3/b8-7-;.
What are the key properties of N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid?
N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid has a molecular weight of 429.51 g/mol, XLogP of 2.35, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(Z)-4-oxo-4-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]but-2-enoic acid is sourced from PubChem (CID 123807988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).