diethyl 2-dodecylidenepropanedioate

C19H34O4 — CID 53258426

IUPACdiethyl 2-dodecylidenepropanedioate
SMILESCCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H34O4/c1-4-7-8-9-10-11-12-13-14-15-16-17(18(20)22-5-2)19(21)23-6-3/h16H,4-15H2,1-3H3
InChIKeyGKXISESEKHAPIF-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds14

About diethyl 2-dodecylidenepropanedioate

diethyl 2-dodecylidenepropanedioate (PubChem CID 53258426) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is diethyl 2-dodecylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-dodecylidenepropanedioate
PubChem CID53258426
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namediethyl 2-dodecylidenepropanedioate
SMILESCCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H34O4/c1-4-7-8-9-10-11-12-13-14-15-16-17(18(20)22-5-2)19(21)23-6-3/h16H,4-15H2,1-3H3
InChIKeyGKXISESEKHAPIF-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-dodecylidenepropanedioate?
The IUPAC name of diethyl 2-dodecylidenepropanedioate (CID 53258426) is diethyl 2-dodecylidenepropanedioate.
What is the SMILES notation for diethyl 2-dodecylidenepropanedioate?
The canonical SMILES for diethyl 2-dodecylidenepropanedioate is CCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-dodecylidenepropanedioate?
The InChIKey is GKXISESEKHAPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-7-8-9-10-11-12-13-14-15-16-17(18(20)22-5-2)19(21)23-6-3/h16H,4-15H2,1-3H3.
What are the key properties of diethyl 2-dodecylidenepropanedioate?
diethyl 2-dodecylidenepropanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-dodecylidenepropanedioate is sourced from PubChem (CID 53258426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).