diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate

C18H30O5 — CID 71411265

IUPACdiethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate
SMILESC=C(C(=O)OCC)C(CCCCCC)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H30O5/c1-6-9-10-11-12-15(13(4)17(20)22-7-2)16(14(5)19)18(21)23-8-3/h15-16H,4,6-12H2,1-3,5H3
InChIKeyOUOSNOFUVXVQHO-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.46
Rot. Bonds12

About diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate

diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate (PubChem CID 71411265) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate
PubChem CID71411265
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namediethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate
SMILESC=C(C(=O)OCC)C(CCCCCC)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H30O5/c1-6-9-10-11-12-15(13(4)17(20)22-7-2)16(14(5)19)18(21)23-8-3/h15-16H,4,6-12H2,1-3,5H3
InChIKeyOUOSNOFUVXVQHO-UHFFFAOYSA-N
XLogP3.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate?
The IUPAC name of diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate (CID 71411265) is diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate.
What is the SMILES notation for diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate?
The canonical SMILES for diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate is C=C(C(=O)OCC)C(CCCCCC)C(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate?
The InChIKey is OUOSNOFUVXVQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-6-9-10-11-12-15(13(4)17(20)22-7-2)16(14(5)19)18(21)23-8-3/h15-16H,4,6-12H2,1-3,5H3.
What are the key properties of diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate?
diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate has a molecular weight of 326.43 g/mol, XLogP of 3.46, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate is sourced from PubChem (CID 71411265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).