diethyl 2-acetyl-4-heptylidenepentanedioate

C18H30O5 — CID 71411269

IUPACdiethyl 2-acetyl-4-heptylidenepentanedioate
SMILESCCCCCCC=C(CC(C(C)=O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H30O5/c1-5-8-9-10-11-12-15(17(20)22-6-2)13-16(14(4)19)18(21)23-7-3/h12,16H,5-11,13H2,1-4H3
InChIKeyUDLDPUJSHONMIU-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.60
Rot. Bonds12

About diethyl 2-acetyl-4-heptylidenepentanedioate

diethyl 2-acetyl-4-heptylidenepentanedioate (PubChem CID 71411269) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is diethyl 2-acetyl-4-heptylidenepentanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-4-heptylidenepentanedioate
PubChem CID71411269
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namediethyl 2-acetyl-4-heptylidenepentanedioate
SMILESCCCCCCC=C(CC(C(C)=O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H30O5/c1-5-8-9-10-11-12-15(17(20)22-6-2)13-16(14(4)19)18(21)23-7-3/h12,16H,5-11,13H2,1-4H3
InChIKeyUDLDPUJSHONMIU-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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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Related Compounds

diethyl (2E)-2-heptylidene-4-methylpentanedioate
CID 15370227
1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate
CID 102283525
ethyl 2-acetyltridecanoate
CID 539486
triethyl pent-3-ene-1,1,3-tricarboxylate
CID 71335768
ethyl (Z)-2-fluorohexadec-2-enoate
CID 89415305
ethyl 2-acetyl-4-oxononanoate
CID 175253586
ethyl (Z)-2-fluorooct-2-enoate
CID 10867106
ethyl (Z)-2-(1-hydroxyethyl)oct-2-enoate
CID 56650479
propyl 2-ethyldodec-2-enoate
CID 175495341
octyl 2-butylpentadec-2-enoate
CID 57047688
diethyl (2E)-2-pentylidenepentanedioate
CID 11043359
ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate
CID 10407582

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-4-heptylidenepentanedioate?
The IUPAC name of diethyl 2-acetyl-4-heptylidenepentanedioate (CID 71411269) is diethyl 2-acetyl-4-heptylidenepentanedioate.
What is the SMILES notation for diethyl 2-acetyl-4-heptylidenepentanedioate?
The canonical SMILES for diethyl 2-acetyl-4-heptylidenepentanedioate is CCCCCCC=C(CC(C(C)=O)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-4-heptylidenepentanedioate?
The InChIKey is UDLDPUJSHONMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-5-8-9-10-11-12-15(17(20)22-6-2)13-16(14(4)19)18(21)23-7-3/h12,16H,5-11,13H2,1-4H3.
What are the key properties of diethyl 2-acetyl-4-heptylidenepentanedioate?
diethyl 2-acetyl-4-heptylidenepentanedioate has a molecular weight of 326.43 g/mol, XLogP of 3.60, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-4-heptylidenepentanedioate is sourced from PubChem (CID 71411269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).