butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate

C16H22O8 — CID 139958378

IUPACbutyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
SMILESCCCCOC(=O)/C=C/C(=O)OOC(=O)/C=C/C(=O)OCCCC
InChIInChI=1S/C16H22O8/c1-3-5-11-21-13(17)7-9-15(19)23-24-16(20)10-8-14(18)22-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3/b9-7+,10-8+
InChIKeyVIVOXWJUBKHOAQ-FIFLTTCUSA-N
MW342.34 g/mol
LogP1.79
Rot. Bonds10

About butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate

butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate (PubChem CID 139958378) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namebutyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
PubChem CID139958378
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Namebutyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
SMILESCCCCOC(=O)/C=C/C(=O)OOC(=O)/C=C/C(=O)OCCCC
InChIInChI=1S/C16H22O8/c1-3-5-11-21-13(17)7-9-15(19)23-24-16(20)10-8-14(18)22-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3/b9-7+,10-8+
InChIKeyVIVOXWJUBKHOAQ-FIFLTTCUSA-N
XLogP1.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate?
The IUPAC name of butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate (CID 139958378) is butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate.
What is the SMILES notation for butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate?
The canonical SMILES for butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate is CCCCOC(=O)/C=C/C(=O)OOC(=O)/C=C/C(=O)OCCCC.
What is the InChIKey of butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate?
The InChIKey is VIVOXWJUBKHOAQ-FIFLTTCUSA-N. The full InChI is InChI=1S/C16H22O8/c1-3-5-11-21-13(17)7-9-15(19)23-24-16(20)10-8-14(18)22-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3/b9-7+,10-8+.
What are the key properties of butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate?
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate has a molecular weight of 342.34 g/mol, XLogP of 1.79, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate is sourced from PubChem (CID 139958378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).