[(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate

C15H28O4 — CID 166905268

IUPAC[(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate
SMILESCCC/C=C(/COCOC(C)=O)OCCCC(C)C
InChIInChI=1S/C15H28O4/c1-5-6-9-15(11-17-12-19-14(4)16)18-10-7-8-13(2)3/h9,13H,5-8,10-12H2,1-4H3/b15-9-
InChIKeyNGWXDLBZUJNSNT-DHDCSXOGSA-N
MW272.38 g/mol
LogP3.66
Rot. Bonds11

About [(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate

[(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate (PubChem CID 166905268) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is [(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate.

Molecular Properties

Compound Name[(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate
PubChem CID166905268
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name[(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate
SMILESCCC/C=C(/COCOC(C)=O)OCCCC(C)C
InChIInChI=1S/C15H28O4/c1-5-6-9-15(11-17-12-19-14(4)16)18-10-7-8-13(2)3/h9,13H,5-8,10-12H2,1-4H3/b15-9-
InChIKeyNGWXDLBZUJNSNT-DHDCSXOGSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.66
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate?
The IUPAC name of [(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate (CID 166905268) is [(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate.
What is the SMILES notation for [(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate?
The canonical SMILES for [(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate is CCC/C=C(/COCOC(C)=O)OCCCC(C)C.
What is the InChIKey of [(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate?
The InChIKey is NGWXDLBZUJNSNT-DHDCSXOGSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-6-9-15(11-17-12-19-14(4)16)18-10-7-8-13(2)3/h9,13H,5-8,10-12H2,1-4H3/b15-9-.
What are the key properties of [(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate?
[(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate has a molecular weight of 272.38 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(4-methylpentoxy)hex-2-enoxy]methyl acetate is sourced from PubChem (CID 166905268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).