bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate

C16H16O10 — CID 154621400

IUPACbis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate
SMILESCc1oc(=O)oc1COC(=O)C/C=C/CC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C16H16O10/c1-9-11(25-15(19)23-9)7-21-13(17)5-3-4-6-14(18)22-8-12-10(2)24-16(20)26-12/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyNMQIVAGICCGMML-ONEGZZNKSA-N
MW368.29 g/mol
LogP1.52
Rot. Bonds8

About bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate

bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate (PubChem CID 154621400) has the molecular formula C16H16O10 and a molecular weight of 368.29 g/mol. Its IUPAC name is bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate.

Molecular Properties

Compound Namebis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate
PubChem CID154621400
Molecular FormulaC16H16O10
Molecular Weight368.29 g/mol
Exact Mass368.07
IUPAC Namebis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate
SMILESCc1oc(=O)oc1COC(=O)C/C=C/CC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C16H16O10/c1-9-11(25-15(19)23-9)7-21-13(17)5-3-4-6-14(18)22-8-12-10(2)24-16(20)26-12/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyNMQIVAGICCGMML-ONEGZZNKSA-N
XLogP1.52
TPSA139.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate?
The IUPAC name of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate (CID 154621400) is bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate.
What is the SMILES notation for bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate?
The canonical SMILES for bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate is Cc1oc(=O)oc1COC(=O)C/C=C/CC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate?
The InChIKey is NMQIVAGICCGMML-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H16O10/c1-9-11(25-15(19)23-9)7-21-13(17)5-3-4-6-14(18)22-8-12-10(2)24-16(20)26-12/h3-4H,5-8H2,1-2H3/b4-3+.
What are the key properties of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate?
bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate has a molecular weight of 368.29 g/mol, XLogP of 1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-hex-3-enedioate is sourced from PubChem (CID 154621400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).