1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one

C17H32O4 — CID 153436952

IUPAC1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)/C=C/COCCOCCOCC(=O)C(C)(C)C
InChIInChI=1S/C17H32O4/c1-16(2,3)8-7-9-19-10-11-20-12-13-21-14-15(18)17(4,5)6/h7-8H,9-14H2,1-6H3/b8-7+
InChIKeyGCFKIKICJSFQLA-BQYQJAHWSA-N
MW300.44 g/mol
LogP3.25
Rot. Bonds10

About 1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one

1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one (PubChem CID 153436952) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one
PubChem CID153436952
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)/C=C/COCCOCCOCC(=O)C(C)(C)C
InChIInChI=1S/C17H32O4/c1-16(2,3)8-7-9-19-10-11-20-12-13-21-14-15(18)17(4,5)6/h7-8H,9-14H2,1-6H3/b8-7+
InChIKeyGCFKIKICJSFQLA-BQYQJAHWSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one (CID 153436952) is 1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one is CC(C)(C)/C=C/COCCOCCOCC(=O)C(C)(C)C.
What is the InChIKey of 1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one?
The InChIKey is GCFKIKICJSFQLA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H32O4/c1-16(2,3)8-7-9-19-10-11-20-12-13-21-14-15(18)17(4,5)6/h7-8H,9-14H2,1-6H3/b8-7+.
What are the key properties of 1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one?
1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one has a molecular weight of 300.44 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 153436952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).