[2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate

C21H28O12 — CID 20770060

IUPAC[2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate
SMILESC=COCOCC(COCOC=C)(COC(=O)C(=C)OC(C)=O)COC(=O)C(=C)OC(C)=O
InChIInChI=1S/C21H28O12/c1-7-26-13-28-9-21(10-29-14-27-8-2,11-30-19(24)15(3)32-17(5)22)12-31-20(25)16(4)33-18(6)23/h7-8H,1-4,9-14H2,5-6H3
InChIKeyMMDABZRXUWPFIS-UHFFFAOYSA-N
MW472.44 g/mol
LogP1.48
Rot. Bonds18

About [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate

[2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate (PubChem CID 20770060) has the molecular formula C21H28O12 and a molecular weight of 472.44 g/mol. Its IUPAC name is [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate.

Molecular Properties

Compound Name[2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate
PubChem CID20770060
Molecular FormulaC21H28O12
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Name[2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate
SMILESC=COCOCC(COCOC=C)(COC(=O)C(=C)OC(C)=O)COC(=O)C(=C)OC(C)=O
InChIInChI=1S/C21H28O12/c1-7-26-13-28-9-21(10-29-14-27-8-2,11-30-19(24)15(3)32-17(5)22)12-31-20(25)16(4)33-18(6)23/h7-8H,1-4,9-14H2,5-6H3
InChIKeyMMDABZRXUWPFIS-UHFFFAOYSA-N
XLogP1.48
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate 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

[2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate
CID 22894306
ethenoxymethyl acetate
CID 54090433
4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
CID 59248502
[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate
CID 58113025
[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate
CID 22894275
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 87773582
1-ethenoxy-3-(2-methoxyethoxy)-2,2-bis(2-methoxyethoxymethyl)propane
CID 159060039
[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
CID 53423506
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
ethenoxymethyl hydrogen carbonate
CID 118689844
[3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
CID 161492618

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate?
The IUPAC name of [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate (CID 20770060) is [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate.
What is the SMILES notation for [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate?
The canonical SMILES for [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate is C=COCOCC(COCOC=C)(COC(=O)C(=C)OC(C)=O)COC(=O)C(=C)OC(C)=O.
What is the InChIKey of [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate?
The InChIKey is MMDABZRXUWPFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O12/c1-7-26-13-28-9-21(10-29-14-27-8-2,11-30-19(24)15(3)32-17(5)22)12-31-20(25)16(4)33-18(6)23/h7-8H,1-4,9-14H2,5-6H3.
What are the key properties of [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate?
[2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate has a molecular weight of 472.44 g/mol, XLogP of 1.48, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate is sourced from PubChem (CID 20770060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).