2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one

C16H26O4 — CID 130394473

IUPAC2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one
SMILESC=C(C)C(=C)OCCOCCOCCCC(=O)C(=C)C
InChIInChI=1S/C16H26O4/c1-13(2)15(5)20-12-11-19-10-9-18-8-6-7-16(17)14(3)4/h1,3,5-12H2,2,4H3
InChIKeyXVDWUGBZJNIACJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.05
Rot. Bonds13

About 2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one

2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one (PubChem CID 130394473) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one.

Molecular Properties

Compound Name2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one
PubChem CID130394473
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one
SMILESC=C(C)C(=C)OCCOCCOCCCC(=O)C(=C)C
InChIInChI=1S/C16H26O4/c1-13(2)15(5)20-12-11-19-10-9-18-8-6-7-16(17)14(3)4/h1,3,5-12H2,2,4H3
InChIKeyXVDWUGBZJNIACJ-UHFFFAOYSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one?
The IUPAC name of 2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one (CID 130394473) is 2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one.
What is the SMILES notation for 2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one?
The canonical SMILES for 2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one is C=C(C)C(=C)OCCOCCOCCCC(=O)C(=C)C.
What is the InChIKey of 2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one?
The InChIKey is XVDWUGBZJNIACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-13(2)15(5)20-12-11-19-10-9-18-8-6-7-16(17)14(3)4/h1,3,5-12H2,2,4H3.
What are the key properties of 2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one?
2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one has a molecular weight of 282.38 g/mol, XLogP of 3.05, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]ethoxy]hex-1-en-3-one is sourced from PubChem (CID 130394473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).