2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate

C13H22O5 — CID 123362977

IUPAC2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate
SMILESC=C(CCC(=O)OCOC(=O)C(C)(C)C)OCC
InChIInChI=1S/C13H22O5/c1-6-16-10(2)7-8-11(14)17-9-18-12(15)13(3,4)5/h2,6-9H2,1,3-5H3
InChIKeyNKHDCJUDXWHFNK-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.41
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate

2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate (PubChem CID 123362977) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate
PubChem CID123362977
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate
SMILESC=C(CCC(=O)OCOC(=O)C(C)(C)C)OCC
InChIInChI=1S/C13H22O5/c1-6-16-10(2)7-8-11(14)17-9-18-12(15)13(3,4)5/h2,6-9H2,1,3-5H3
InChIKeyNKHDCJUDXWHFNK-UHFFFAOYSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 4-trimethylsilyloxypent-4-enoate
CID 13353135
ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane
CID 177053477
2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate
CID 174963814
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate
CID 10563988
propoxymethyl 2,2-dimethylpropanoate
CID 89008018

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate (CID 123362977) is 2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate is C=C(CCC(=O)OCOC(=O)C(C)(C)C)OCC.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate?
The InChIKey is NKHDCJUDXWHFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-16-10(2)7-8-11(14)17-9-18-12(15)13(3,4)5/h2,6-9H2,1,3-5H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate?
2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate has a molecular weight of 258.31 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate is sourced from PubChem (CID 123362977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).