4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one

C16H26O4 — CID 89179839

IUPAC4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCOC(C)(C)C(=O)C(=C)C
InChIInChI=1S/C16H26O4/c1-11(2)13(17)15(5,6)19-9-10-20-16(7,8)14(18)12(3)4/h1,3,9-10H2,2,4-8H3
InChIKeyWDJLLICKUHDCQD-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.87
Rot. Bonds9

About 4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one

4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one (PubChem CID 89179839) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one
PubChem CID89179839
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCOC(C)(C)C(=O)C(=C)C
InChIInChI=1S/C16H26O4/c1-11(2)13(17)15(5,6)19-9-10-20-16(7,8)14(18)12(3)4/h1,3,9-10H2,2,4-8H3
InChIKeyWDJLLICKUHDCQD-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.87
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 4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one?
The IUPAC name of 4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one (CID 89179839) is 4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one?
The canonical SMILES for 4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one is C=C(C)C(=O)C(C)(C)OCCOC(C)(C)C(=O)C(=C)C.
What is the InChIKey of 4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one?
The InChIKey is WDJLLICKUHDCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-11(2)13(17)15(5,6)19-9-10-20-16(7,8)14(18)12(3)4/h1,3,9-10H2,2,4-8H3.
What are the key properties of 4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one?
4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one has a molecular weight of 282.38 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 89179839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).