[2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate

C22H34O5 — CID 169221816

IUPAC[2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate
SMILESC=C(C)C(=O)C(C)(CCCC)C(=O)OC(=O)C(C)(CCCC)C(=O)C(=C)C
InChIInChI=1S/C22H34O5/c1-9-11-13-21(7,17(23)15(3)4)19(25)27-20(26)22(8,14-12-10-2)18(24)16(5)6/h3,5,9-14H2,1-2,4,6-8H3
InChIKeyFAWUOHWQXFJJDD-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.74
Rot. Bonds12

About [2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate

[2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate (PubChem CID 169221816) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate.

Molecular Properties

Compound Name[2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate
PubChem CID169221816
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate
SMILESC=C(C)C(=O)C(C)(CCCC)C(=O)OC(=O)C(C)(CCCC)C(=O)C(=C)C
InChIInChI=1S/C22H34O5/c1-9-11-13-21(7,17(23)15(3)4)19(25)27-20(26)22(8,14-12-10-2)18(24)16(5)6/h3,5,9-14H2,1-2,4,6-8H3
InChIKeyFAWUOHWQXFJJDD-UHFFFAOYSA-N
XLogP4.74
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate?
The IUPAC name of [2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate (CID 169221816) is [2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate.
What is the SMILES notation for [2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate?
The canonical SMILES for [2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate is C=C(C)C(=O)C(C)(CCCC)C(=O)OC(=O)C(C)(CCCC)C(=O)C(=C)C.
What is the InChIKey of [2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate?
The InChIKey is FAWUOHWQXFJJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-9-11-13-21(7,17(23)15(3)4)19(25)27-20(26)22(8,14-12-10-2)18(24)16(5)6/h3,5,9-14H2,1-2,4,6-8H3.
What are the key properties of [2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate?
[2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate has a molecular weight of 378.51 g/mol, XLogP of 4.74, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate is sourced from PubChem (CID 169221816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).