2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate

C20H30O5 — CID 169221800

IUPAC2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate
SMILESC=C(C)C(=O)C(CCCC)C(=O)OC(=O)C(CCCC)C(=O)C(=C)C
InChIInChI=1S/C20H30O5/c1-7-9-11-15(17(21)13(3)4)19(23)25-20(24)16(12-10-8-2)18(22)14(5)6/h15-16H,3,5,7-12H2,1-2,4,6H3
InChIKeyDYNODHRCUIYMHJ-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.96
Rot. Bonds12

About 2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate

2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate (PubChem CID 169221800) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate
PubChem CID169221800
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate
SMILESC=C(C)C(=O)C(CCCC)C(=O)OC(=O)C(CCCC)C(=O)C(=C)C
InChIInChI=1S/C20H30O5/c1-7-9-11-15(17(21)13(3)4)19(23)25-20(24)16(12-10-8-2)18(22)14(5)6/h15-16H,3,5,7-12H2,1-2,4,6H3
InChIKeyDYNODHRCUIYMHJ-UHFFFAOYSA-N
XLogP3.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.96
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-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate?
The IUPAC name of 2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate (CID 169221800) is 2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate is C=C(C)C(=O)C(CCCC)C(=O)OC(=O)C(CCCC)C(=O)C(=C)C.
What is the InChIKey of 2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate?
The InChIKey is DYNODHRCUIYMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-7-9-11-15(17(21)13(3)4)19(23)25-20(24)16(12-10-8-2)18(22)14(5)6/h15-16H,3,5,7-12H2,1-2,4,6H3.
What are the key properties of 2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate?
2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate has a molecular weight of 350.46 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate is sourced from PubChem (CID 169221800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).