[(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium

C16H26NO8+ — CID 126501440

IUPAC[(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium
SMILESCOC(=O)/C=C/C(=O)OCCOC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C16H26NO8/c1-12(18)25-13(11-17(2,3)4)10-16(21)24-9-8-23-15(20)7-6-14(19)22-5/h6-7,13H,8-11H2,1-5H3/q+1/b7-6+/t13-/m1/s1
InChIKeyRKQUWAABCXJAJU-KTRBRXNASA-N
MW360.38 g/mol
LogP-0.17
Rot. Bonds10

About [(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium

[(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium (PubChem CID 126501440) has the molecular formula C16H26NO8+ and a molecular weight of 360.38 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium
PubChem CID126501440
Molecular FormulaC16H26NO8+
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name[(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium
SMILESCOC(=O)/C=C/C(=O)OCCOC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C16H26NO8/c1-12(18)25-13(11-17(2,3)4)10-16(21)24-9-8-23-15(20)7-6-14(19)22-5/h6-7,13H,8-11H2,1-5H3/q+1/b7-6+/t13-/m1/s1
InChIKeyRKQUWAABCXJAJU-KTRBRXNASA-N
XLogP-0.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium?
The IUPAC name of [(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium (CID 126501440) is [(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium is COC(=O)/C=C/C(=O)OCCOC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium?
The InChIKey is RKQUWAABCXJAJU-KTRBRXNASA-N. The full InChI is InChI=1S/C16H26NO8/c1-12(18)25-13(11-17(2,3)4)10-16(21)24-9-8-23-15(20)7-6-14(19)22-5/h6-7,13H,8-11H2,1-5H3/q+1/b7-6+/t13-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium?
[(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium has a molecular weight of 360.38 g/mol, XLogP of -0.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 126501440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).