butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate

C18H24N2O6 — CID 23257088

IUPACbutyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate
SMILESCCCCOC(=O)/C=C1C(=C/C(=O)OCCCC)\C2NC(=O)C\1NC2=O
InChIInChI=1S/C18H24N2O6/c1-3-5-7-25-13(21)9-11-12(10-14(22)26-8-6-4-2)16-18(24)19-15(11)17(23)20-16/h9-10,15-16H,3-8H2,1-2H3,(H,19,24)(H,20,23)/b11-9+,12-10+
InChIKeyYEGRORSIQHFIOL-WGDLNXRISA-N
MW364.40 g/mol
LogP0.52
Rot. Bonds8

About butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate

butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate (PubChem CID 23257088) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate.

Molecular Properties

Compound Namebutyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate
PubChem CID23257088
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Namebutyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate
SMILESCCCCOC(=O)/C=C1C(=C/C(=O)OCCCC)\C2NC(=O)C\1NC2=O
InChIInChI=1S/C18H24N2O6/c1-3-5-7-25-13(21)9-11-12(10-14(22)26-8-6-4-2)16-18(24)19-15(11)17(23)20-16/h9-10,15-16H,3-8H2,1-2H3,(H,19,24)(H,20,23)/b11-9+,12-10+
InChIKeyYEGRORSIQHFIOL-WGDLNXRISA-N
XLogP0.52
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate with MolForge

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Launch Full Analysis

Related Compounds

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CID 57489595
butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate
CID 10488723
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
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hexadecyl 2-oxoacetate
CID 18914773
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
octadecyl 2-oxoacetate
CID 18914774
tetradecyl 2-oxoacetate
CID 23031051
butyl 2,3-dioxopropanoate
CID 11252149
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618

Frequently Asked Questions

What is the IUPAC name of butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate?
The IUPAC name of butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate (CID 23257088) is butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate.
What is the SMILES notation for butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate?
The canonical SMILES for butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate is CCCCOC(=O)/C=C1C(=C/C(=O)OCCCC)\C2NC(=O)C\1NC2=O.
What is the InChIKey of butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate?
The InChIKey is YEGRORSIQHFIOL-WGDLNXRISA-N. The full InChI is InChI=1S/C18H24N2O6/c1-3-5-7-25-13(21)9-11-12(10-14(22)26-8-6-4-2)16-18(24)19-15(11)17(23)20-16/h9-10,15-16H,3-8H2,1-2H3,(H,19,24)(H,20,23)/b11-9+,12-10+.
What are the key properties of butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate?
butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate has a molecular weight of 364.40 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate is sourced from PubChem (CID 23257088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).