[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate

C19H28O5 — CID 89275574

IUPAC[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C19H28O5/c1-8-19(10-9-16(20)13(2)3,11-23-17(21)14(4)5)12-24-18(22)15(6)7/h2,4,6,8-12H2,1,3,5,7H3
InChIKeySYXMZNRFZWBXGY-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.55
Rot. Bonds11

About [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate

[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate (PubChem CID 89275574) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate
PubChem CID89275574
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C19H28O5/c1-8-19(10-9-16(20)13(2)3,11-23-17(21)14(4)5)12-24-18(22)15(6)7/h2,4,6,8-12H2,1,3,5,7H3
InChIKeySYXMZNRFZWBXGY-UHFFFAOYSA-N
XLogP3.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
The IUPAC name of [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate (CID 89275574) is [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)CCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
The InChIKey is SYXMZNRFZWBXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-8-19(10-9-16(20)13(2)3,11-23-17(21)14(4)5)12-24-18(22)15(6)7/h2,4,6,8-12H2,1,3,5,7H3.
What are the key properties of [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate has a molecular weight of 336.43 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89275574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).