[2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate

C17H24O5 — CID 54185126

IUPAC[2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(C)(COC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C17H24O5/c1-11(2)14(18)8-9-17(7,22-16(20)13(5)6)10-21-15(19)12(3)4/h1,3,5,8-10H2,2,4,6-7H3
InChIKeyPEOQSNMYZUFYKC-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.91
Rot. Bonds9

About [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate

[2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate (PubChem CID 54185126) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate
PubChem CID54185126
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(C)(COC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C17H24O5/c1-11(2)14(18)8-9-17(7,22-16(20)13(5)6)10-21-15(19)12(3)4/h1,3,5,8-10H2,2,4,6-7H3
InChIKeyPEOQSNMYZUFYKC-UHFFFAOYSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[5-Methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
CID 20708510
(6-Methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate
CID 20766163
(2,6-Dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate
CID 23590318
2-[1-(5-Methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate
CID 58766354
[2-Ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate
CID 59994965
2-[2-(5-Methyl-4-oxohex-5-enoxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 89346761
[7-(2-Methoxyethoxy)-6-methyl-4-oxoheptyl] 2-methylprop-2-enoate
CID 161265353

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
The IUPAC name of [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate (CID 54185126) is [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)CCC(C)(COC(=O)C(=C)C)OC(=O)C(=C)C.
What is the InChIKey of [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
The InChIKey is PEOQSNMYZUFYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-11(2)14(18)8-9-17(7,22-16(20)13(5)6)10-21-15(19)12(3)4/h1,3,5,8-10H2,2,4,6-7H3.
What are the key properties of [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
[2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate has a molecular weight of 308.37 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 54185126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).