2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate

C24H34O12 — CID 160690637

IUPAC2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)OC(=O)C=C.CCC(=O)OCC(COC(=O)CC)OC(=O)CC
InChIInChI=1S/C12H20O6.C12H14O6/c2*1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3;4-6,9H,1-3,7-8H2
InChIKeyRPJAAFOHKOIFLS-UHFFFAOYSA-N
MW514.52 g/mol
LogP1.76
Rot. Bonds16

About 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate

2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate (PubChem CID 160690637) has the molecular formula C24H34O12 and a molecular weight of 514.52 g/mol. Its IUPAC name is 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate.

Molecular Properties

Compound Name2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
PubChem CID160690637
Molecular FormulaC24H34O12
Molecular Weight514.52 g/mol
Exact Mass514.21
IUPAC Name2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)OC(=O)C=C.CCC(=O)OCC(COC(=O)CC)OC(=O)CC
InChIInChI=1S/C12H20O6.C12H14O6/c2*1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3;4-6,9H,1-3,7-8H2
InChIKeyRPJAAFOHKOIFLS-UHFFFAOYSA-N
XLogP1.76
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-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-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
(3-acetyloxy-2-prop-2-enoyloxypropyl) 3-[2-[bis[3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxopropyl]amino]ethyl-[3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxopropyl]amino]propanoate
CID 140919836
2,3-di(propanoyloxy)propyl hex-3-enoate
CID 123578202
4,5-di(prop-2-enoyloxy)pentyl prop-2-enoate
CID 58231919
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342

Frequently Asked Questions

What is the IUPAC name of 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate?
The IUPAC name of 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate (CID 160690637) is 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate.
What is the SMILES notation for 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate?
The canonical SMILES for 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)OC(=O)C=C.CCC(=O)OCC(COC(=O)CC)OC(=O)CC.
What is the InChIKey of 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate?
The InChIKey is RPJAAFOHKOIFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6.C12H14O6/c2*1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3;4-6,9H,1-3,7-8H2.
What are the key properties of 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate?
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate has a molecular weight of 514.52 g/mol, XLogP of 1.76, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate is sourced from PubChem (CID 160690637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).