diethyl 2-pentadecylidenepropanedioate

C22H40O4 — CID 25066642

IUPACdiethyl 2-pentadecylidenepropanedioate
SMILESCCCCCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)25-5-2)22(24)26-6-3/h19H,4-18H2,1-3H3
InChIKeyAPIJHPAXMCKJBY-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds17

About diethyl 2-pentadecylidenepropanedioate

diethyl 2-pentadecylidenepropanedioate (PubChem CID 25066642) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is diethyl 2-pentadecylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-pentadecylidenepropanedioate
PubChem CID25066642
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namediethyl 2-pentadecylidenepropanedioate
SMILESCCCCCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)25-5-2)22(24)26-6-3/h19H,4-18H2,1-3H3
InChIKeyAPIJHPAXMCKJBY-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
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-pentadecylidenepropanedioate?
The IUPAC name of diethyl 2-pentadecylidenepropanedioate (CID 25066642) is diethyl 2-pentadecylidenepropanedioate.
What is the SMILES notation for diethyl 2-pentadecylidenepropanedioate?
The canonical SMILES for diethyl 2-pentadecylidenepropanedioate is CCCCCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-pentadecylidenepropanedioate?
The InChIKey is APIJHPAXMCKJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)25-5-2)22(24)26-6-3/h19H,4-18H2,1-3H3.
What are the key properties of diethyl 2-pentadecylidenepropanedioate?
diethyl 2-pentadecylidenepropanedioate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pentadecylidenepropanedioate is sourced from PubChem (CID 25066642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).