bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate

C20H26O10 — CID 102324178

IUPACbis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESC=CC(=O)OCC(O)COC(=O)C1CC=CCC1C(=O)OCC(O)COC(=O)C=C
InChIInChI=1S/C20H26O10/c1-3-17(23)27-9-13(21)11-29-19(25)15-7-5-6-8-16(15)20(26)30-12-14(22)10-28-18(24)4-2/h3-6,13-16,21-22H,1-2,7-12H2
InChIKeyFUYOJSOBDMVQJY-UHFFFAOYSA-N
MW426.42 g/mol
LogP-0.16
Rot. Bonds12

About bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate

bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 102324178) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID102324178
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Namebis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESC=CC(=O)OCC(O)COC(=O)C1CC=CCC1C(=O)OCC(O)COC(=O)C=C
InChIInChI=1S/C20H26O10/c1-3-17(23)27-9-13(21)11-29-19(25)15-7-5-6-8-16(15)20(26)30-12-14(22)10-28-18(24)4-2/h3-6,13-16,21-22H,1-2,7-12H2
InChIKeyFUYOJSOBDMVQJY-UHFFFAOYSA-N
XLogP-0.16
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
[2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate
CID 155005132
6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 167065592
2-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 141341823
tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane
CID 158250682
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate (CID 102324178) is bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate is C=CC(=O)OCC(O)COC(=O)C1CC=CCC1C(=O)OCC(O)COC(=O)C=C.
What is the InChIKey of bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is FUYOJSOBDMVQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O10/c1-3-17(23)27-9-13(21)11-29-19(25)15-7-5-6-8-16(15)20(26)30-12-14(22)10-28-18(24)4-2/h3-6,13-16,21-22H,1-2,7-12H2.
What are the key properties of bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate?
bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 426.42 g/mol, XLogP of -0.16, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 102324178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).