4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one

C17H30O3 — CID 130183964

IUPAC4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one
SMILESC=CCOC(CC)(CC)COC(CC)(CC)C(=O)C=C
InChIInChI=1S/C17H30O3/c1-7-13-19-16(9-3,10-4)14-20-17(11-5,12-6)15(18)8-2/h7-8H,1-2,9-14H2,3-6H3
InChIKeyMFJVYLNIDGXMLQ-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.08
Rot. Bonds12

About 4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one

4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one (PubChem CID 130183964) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one.

Molecular Properties

Compound Name4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one
PubChem CID130183964
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one
SMILESC=CCOC(CC)(CC)COC(CC)(CC)C(=O)C=C
InChIInChI=1S/C17H30O3/c1-7-13-19-16(9-3,10-4)14-20-17(11-5,12-6)15(18)8-2/h7-8H,1-2,9-14H2,3-6H3
InChIKeyMFJVYLNIDGXMLQ-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one?
The IUPAC name of 4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one (CID 130183964) is 4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one.
What is the SMILES notation for 4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one?
The canonical SMILES for 4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one is C=CCOC(CC)(CC)COC(CC)(CC)C(=O)C=C.
What is the InChIKey of 4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one?
The InChIKey is MFJVYLNIDGXMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-7-13-19-16(9-3,10-4)14-20-17(11-5,12-6)15(18)8-2/h7-8H,1-2,9-14H2,3-6H3.
What are the key properties of 4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one?
4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one has a molecular weight of 282.42 g/mol, XLogP of 4.08, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-(2-ethyl-2-prop-2-enoxybutoxy)hex-1-en-3-one is sourced from PubChem (CID 130183964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).