2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate

C16H26O5 — CID 58766354

IUPAC2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCCOCC(C)OCCOC(=O)C(=C)C
InChIInChI=1S/C16H26O5/c1-12(2)15(17)7-6-8-19-11-14(5)20-9-10-21-16(18)13(3)4/h14H,1,3,6-11H2,2,4-5H3
InChIKeyAFLOTQIEQKPHOP-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.45
Rot. Bonds12

About 2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate

2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate (PubChem CID 58766354) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate
PubChem CID58766354
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCCOCC(C)OCCOC(=O)C(=C)C
InChIInChI=1S/C16H26O5/c1-12(2)15(17)7-6-8-19-11-14(5)20-9-10-21-16(18)13(3)4/h14H,1,3,6-11H2,2,4-5H3
InChIKeyAFLOTQIEQKPHOP-UHFFFAOYSA-N
XLogP2.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

Cyclohexyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 70601226
[2,2,3,3-Tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate
CID 89476401
2-(2-Methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 17825559
2-(2-Methylidenepentanoyloxy)ethyl 2-methylidenepentanoate
CID 20201294
1-(4-Methyl-3-oxopent-4-enoxy)propan-2-yl 2-methylprop-2-enoate
CID 20663744
[5-Methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
CID 20708510
Hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate
CID 21344064
1-[1-(1-Hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 21421563
2-Acetyloxyethyl 2-methylidene-4-oxopentanoate
CID 21872075
(5-Methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 23390665
Ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate
CID 23461232
2-(2-Methylidenehexanoyloxy)propyl 2-methylidenehexanoate
CID 53854875

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate (CID 58766354) is 2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)CCCOCC(C)OCCOC(=O)C(=C)C.
What is the InChIKey of 2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is AFLOTQIEQKPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-12(2)15(17)7-6-8-19-11-14(5)20-9-10-21-16(18)13(3)4/h14H,1,3,6-11H2,2,4-5H3.
What are the key properties of 2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate?
2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 298.38 g/mol, XLogP of 2.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58766354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).