2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate

C13H22O4 — CID 88581716

IUPAC2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate
SMILESC=C(C)C(=O)C(C)(C)OCCOC(=O)C(C)C
InChIInChI=1S/C13H22O4/c1-9(2)11(14)13(5,6)17-8-7-16-12(15)10(3)4/h10H,1,7-8H2,2-6H3
InChIKeyLLTZYMCVOVMMOJ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.13
Rot. Bonds7

About 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate

2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate (PubChem CID 88581716) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate
PubChem CID88581716
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate
SMILESC=C(C)C(=O)C(C)(C)OCCOC(=O)C(C)C
InChIInChI=1S/C13H22O4/c1-9(2)11(14)13(5,6)17-8-7-16-12(15)10(3)4/h10H,1,7-8H2,2-6H3
InChIKeyLLTZYMCVOVMMOJ-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate?
The IUPAC name of 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate (CID 88581716) is 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate.
What is the SMILES notation for 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate?
The canonical SMILES for 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate is C=C(C)C(=O)C(C)(C)OCCOC(=O)C(C)C.
What is the InChIKey of 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate?
The InChIKey is LLTZYMCVOVMMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)11(14)13(5,6)17-8-7-16-12(15)10(3)4/h10H,1,7-8H2,2-6H3.
What are the key properties of 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate?
2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate has a molecular weight of 242.31 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate is sourced from PubChem (CID 88581716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).