diethyl 2-pentadecan-2-ylidenepropanedioate

C22H40O4 — CID 56673448

IUPACdiethyl 2-pentadecan-2-ylidenepropanedioate
SMILESCCCCCCCCCCCCCC(C)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19(4)20(21(23)25-6-2)22(24)26-7-3/h5-18H2,1-4H3
InChIKeyUIZUDMAVNMFRIS-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds16

About diethyl 2-pentadecan-2-ylidenepropanedioate

diethyl 2-pentadecan-2-ylidenepropanedioate (PubChem CID 56673448) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is diethyl 2-pentadecan-2-ylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-pentadecan-2-ylidenepropanedioate
PubChem CID56673448
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namediethyl 2-pentadecan-2-ylidenepropanedioate
SMILESCCCCCCCCCCCCCC(C)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19(4)20(21(23)25-6-2)22(24)26-7-3/h5-18H2,1-4H3
InChIKeyUIZUDMAVNMFRIS-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
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-pentadecan-2-ylidenepropanedioate?
The IUPAC name of diethyl 2-pentadecan-2-ylidenepropanedioate (CID 56673448) is diethyl 2-pentadecan-2-ylidenepropanedioate.
What is the SMILES notation for diethyl 2-pentadecan-2-ylidenepropanedioate?
The canonical SMILES for diethyl 2-pentadecan-2-ylidenepropanedioate is CCCCCCCCCCCCCC(C)=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-pentadecan-2-ylidenepropanedioate?
The InChIKey is UIZUDMAVNMFRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19(4)20(21(23)25-6-2)22(24)26-7-3/h5-18H2,1-4H3.
What are the key properties of diethyl 2-pentadecan-2-ylidenepropanedioate?
diethyl 2-pentadecan-2-ylidenepropanedioate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pentadecan-2-ylidenepropanedioate is sourced from PubChem (CID 56673448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).