[2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate

C18H26O5 — CID 58664671

IUPAC[2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C18H26O5/c1-8-18(9-15(19)12(2)3,10-22-16(20)13(4)5)11-23-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3
InChIKeyIETHDCYKNNQHLR-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.16
Rot. Bonds10

About [2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate

[2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate (PubChem CID 58664671) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
PubChem CID58664671
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C18H26O5/c1-8-18(9-15(19)12(2)3,10-22-16(20)13(4)5)11-23-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3
InChIKeyIETHDCYKNNQHLR-UHFFFAOYSA-N
XLogP3.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.16
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-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate (CID 58664671) is [2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)CC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of [2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate?
The InChIKey is IETHDCYKNNQHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-8-18(9-15(19)12(2)3,10-22-16(20)13(4)5)11-23-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3.
What are the key properties of [2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate?
[2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate has a molecular weight of 322.40 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58664671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).