2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate

C14H22O6 — CID 58203094

IUPAC2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
SMILESC=CC(=O)OCCCC(=O)OCCOC(=O)C(C)CC
InChIInChI=1S/C14H22O6/c1-4-11(3)14(17)20-10-9-19-13(16)7-6-8-18-12(15)5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyMDFGAULINLXLAQ-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.63
Rot. Bonds10

About 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate

2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate (PubChem CID 58203094) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
PubChem CID58203094
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
SMILESC=CC(=O)OCCCC(=O)OCCOC(=O)C(C)CC
InChIInChI=1S/C14H22O6/c1-4-11(3)14(17)20-10-9-19-13(16)7-6-8-18-12(15)5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyMDFGAULINLXLAQ-UHFFFAOYSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate 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-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate
CID 164970807
2-(5-prop-2-enoyloxypentan-2-yloxy)ethyl 2-methylbutanoate
CID 58040725
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate
CID 58175814
2-prop-2-enoxyethyl 4-prop-2-enoyloxybutanoate
CID 161381501
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540
4-methylhexyl prop-2-enoate
CID 58980362
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate?
The IUPAC name of 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate (CID 58203094) is 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate is C=CC(=O)OCCCC(=O)OCCOC(=O)C(C)CC.
What is the InChIKey of 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate?
The InChIKey is MDFGAULINLXLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-4-11(3)14(17)20-10-9-19-13(16)7-6-8-18-12(15)5-2/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate?
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate has a molecular weight of 286.32 g/mol, XLogP of 1.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate is sourced from PubChem (CID 58203094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).