(E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one

C16H28O4 — CID 160903216

IUPAC(E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one
SMILESCC(C)/C=C/C(=O)CCCOCCOCC(=O)C(C)C
InChIInChI=1S/C16H28O4/c1-13(2)7-8-15(17)6-5-9-19-10-11-20-12-16(18)14(3)4/h7-8,13-14H,5-6,9-12H2,1-4H3/b8-7+
InChIKeyHAIOYZNBQFLPDP-BQYQJAHWSA-N
MW284.40 g/mol
LogP2.81
Rot. Bonds12

About (E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one

(E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one (PubChem CID 160903216) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one.

Molecular Properties

Compound Name(E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one
PubChem CID160903216
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one
SMILESCC(C)/C=C/C(=O)CCCOCCOCC(=O)C(C)C
InChIInChI=1S/C16H28O4/c1-13(2)7-8-15(17)6-5-9-19-10-11-20-12-16(18)14(3)4/h7-8,13-14H,5-6,9-12H2,1-4H3/b8-7+
InChIKeyHAIOYZNBQFLPDP-BQYQJAHWSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.81
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 (E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one?
The IUPAC name of (E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one (CID 160903216) is (E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one.
What is the SMILES notation for (E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one?
The canonical SMILES for (E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one is CC(C)/C=C/C(=O)CCCOCCOCC(=O)C(C)C.
What is the InChIKey of (E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one?
The InChIKey is HAIOYZNBQFLPDP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H28O4/c1-13(2)7-8-15(17)6-5-9-19-10-11-20-12-16(18)14(3)4/h7-8,13-14H,5-6,9-12H2,1-4H3/b8-7+.
What are the key properties of (E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one?
(E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one has a molecular weight of 284.40 g/mol, XLogP of 2.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one is sourced from PubChem (CID 160903216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).