2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate

C13H22O4 — CID 134267929

IUPAC2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
SMILESC=CC(=O)OCCOC(=O)C(C)CC(C)(C)C
InChIInChI=1S/C13H22O4/c1-6-11(14)16-7-8-17-12(15)10(2)9-13(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKeyXGSPXQNCCBKTKU-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds6

About 2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate

2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate (PubChem CID 134267929) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
PubChem CID134267929
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
SMILESC=CC(=O)OCCOC(=O)C(C)CC(C)(C)C
InChIInChI=1S/C13H22O4/c1-6-11(14)16-7-8-17-12(15)10(2)9-13(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKeyXGSPXQNCCBKTKU-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enoyloxyethyl 2-bromopropanoate
CID 10131189
2-(2-ethoxyethoxy)ethyl 2,4,4-trimethylpentanoate
CID 166669949
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
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
2-prop-2-enoyloxyethyl 2-tert-butyl-4-methylpent-3-enoate
CID 89020889
2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
2-(5-prop-2-enoyloxypentan-2-yloxy)ethyl 2-methylbutanoate
CID 58040725

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate (CID 134267929) is 2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate is C=CC(=O)OCCOC(=O)C(C)CC(C)(C)C.
What is the InChIKey of 2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate?
The InChIKey is XGSPXQNCCBKTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-11(14)16-7-8-17-12(15)10(2)9-13(3,4)5/h6,10H,1,7-9H2,2-5H3.
What are the key properties of 2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate?
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate is sourced from PubChem (CID 134267929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).