dibutyl (E)-2-iodobut-2-enedioate

C12H19IO4 — CID 87924645

IUPACdibutyl (E)-2-iodobut-2-enedioate
SMILESCCCCOC(=O)/C=C(/I)C(=O)OCCCC
InChIInChI=1S/C12H19IO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h9H,3-8H2,1-2H3/b10-9+
InChIKeyKMICEZNUDDYZII-MDZDMXLPSA-N
MW354.18 g/mol
LogP2.99
Rot. Bonds8

About dibutyl (E)-2-iodobut-2-enedioate

dibutyl (E)-2-iodobut-2-enedioate (PubChem CID 87924645) has the molecular formula C12H19IO4 and a molecular weight of 354.18 g/mol. Its IUPAC name is dibutyl (E)-2-iodobut-2-enedioate.

Molecular Properties

Compound Namedibutyl (E)-2-iodobut-2-enedioate
PubChem CID87924645
Molecular FormulaC12H19IO4
Molecular Weight354.18 g/mol
Exact Mass354.03
IUPAC Namedibutyl (E)-2-iodobut-2-enedioate
SMILESCCCCOC(=O)/C=C(/I)C(=O)OCCCC
InChIInChI=1S/C12H19IO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h9H,3-8H2,1-2H3/b10-9+
InChIKeyKMICEZNUDDYZII-MDZDMXLPSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropyl (Z)-2-iodobut-2-enedioate
CID 5359092
1,4-dibutoxy-1,4-dioxobut-2-en-2-olate
CID 59075434
(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
CID 174870644
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate
CID 174802121
butyl 3-hydroxybut-2-enoate
CID 86173564
dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
CID 87865654
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
decyl (Z)-3-aminobut-2-enoate
CID 86741101
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443

Frequently Asked Questions

What is the IUPAC name of dibutyl (E)-2-iodobut-2-enedioate?
The IUPAC name of dibutyl (E)-2-iodobut-2-enedioate (CID 87924645) is dibutyl (E)-2-iodobut-2-enedioate.
What is the SMILES notation for dibutyl (E)-2-iodobut-2-enedioate?
The canonical SMILES for dibutyl (E)-2-iodobut-2-enedioate is CCCCOC(=O)/C=C(/I)C(=O)OCCCC.
What is the InChIKey of dibutyl (E)-2-iodobut-2-enedioate?
The InChIKey is KMICEZNUDDYZII-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H19IO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h9H,3-8H2,1-2H3/b10-9+.
What are the key properties of dibutyl (E)-2-iodobut-2-enedioate?
dibutyl (E)-2-iodobut-2-enedioate has a molecular weight of 354.18 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (E)-2-iodobut-2-enedioate is sourced from PubChem (CID 87924645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).