4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C16H22O8 — CID 59616357

IUPAC4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C16H22O8/c1-10(2)14(19)22-8-7-21-11(17)5-6-12(18)24-13-15(20)23-9-16(13,3)4/h13H,1,5-9H2,2-4H3
InChIKeyYSEKQMSFARDLEA-UHFFFAOYSA-N
MW342.34 g/mol
LogP0.92
Rot. Bonds8

About 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 59616357) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID59616357
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C16H22O8/c1-10(2)14(19)22-8-7-21-11(17)5-6-12(18)24-13-15(20)23-9-16(13,3)4/h13H,1,5-9H2,2-4H3
InChIKeyYSEKQMSFARDLEA-UHFFFAOYSA-N
XLogP0.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate 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

1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate
CID 59593728
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate
CID 140586125
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-3-methylbutanoate
CID 15517932
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate
CID 11109577
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-2,4-dimethylpent-2-enoate
CID 11287907
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465
(4,4-dimethyl-2-oxooxolan-3-yl) 2-[bis(2-methylprop-2-enoxy)phosphoryl]-2-diazoacetate
CID 74028656
2-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]ethyl 2-methylprop-2-enoate
CID 20643849

Frequently Asked Questions

What is the IUPAC name of 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 59616357) is 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)OC1C(=O)OCC1(C)C.
What is the InChIKey of 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is YSEKQMSFARDLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-10(2)14(19)22-8-7-21-11(17)5-6-12(18)24-13-15(20)23-9-16(13,3)4/h13H,1,5-9H2,2-4H3.
What are the key properties of 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 342.34 g/mol, XLogP of 0.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 59616357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).