dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate

C11H15IO6 — CID 11176153

IUPACdimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate
SMILESCOC(=O)/C(I)=C(/CCC1OCCO1)C(=O)OC
InChIInChI=1S/C11H15IO6/c1-15-10(13)7(9(12)11(14)16-2)3-4-8-17-5-6-18-8/h8H,3-6H2,1-2H3/b9-7+
InChIKeyGKAZVHNLPUCPBD-VQHVLOKHSA-N
MW370.14 g/mol
LogP1.17
Rot. Bonds5

About dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate

dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate (PubChem CID 11176153) has the molecular formula C11H15IO6 and a molecular weight of 370.14 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate
PubChem CID11176153
Molecular FormulaC11H15IO6
Molecular Weight370.14 g/mol
Exact Mass369.99
IUPAC Namedimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate
SMILESCOC(=O)/C(I)=C(/CCC1OCCO1)C(=O)OC
InChIInChI=1S/C11H15IO6/c1-15-10(13)7(9(12)11(14)16-2)3-4-8-17-5-6-18-8/h8H,3-6H2,1-2H3/b9-7+
InChIKeyGKAZVHNLPUCPBD-VQHVLOKHSA-N
XLogP1.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.14
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(1,3-Dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10705326
(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-2H-furan-5-one
CID 102089775

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate (CID 11176153) is dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate is COC(=O)/C(I)=C(/CCC1OCCO1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate?
The InChIKey is GKAZVHNLPUCPBD-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H15IO6/c1-15-10(13)7(9(12)11(14)16-2)3-4-8-17-5-6-18-8/h8H,3-6H2,1-2H3/b9-7+.
What are the key properties of dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate?
dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate has a molecular weight of 370.14 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate is sourced from PubChem (CID 11176153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).