diethyl 2-(1-hydroxyheptadecylidene)propanedioate

C24H44O5 — CID 56659598

IUPACdiethyl 2-(1-hydroxyheptadecylidene)propanedioate
SMILESCCCCCCCCCCCCCCCCC(O)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H44O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25)22(23(26)28-5-2)24(27)29-6-3/h25H,4-20H2,1-3H3
InChIKeyWFIMTWGBTXSGMG-UHFFFAOYSA-N
MW412.61 g/mol
LogP6.80
Rot. Bonds19

About diethyl 2-(1-hydroxyheptadecylidene)propanedioate

diethyl 2-(1-hydroxyheptadecylidene)propanedioate (PubChem CID 56659598) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is diethyl 2-(1-hydroxyheptadecylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-hydroxyheptadecylidene)propanedioate
PubChem CID56659598
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Namediethyl 2-(1-hydroxyheptadecylidene)propanedioate
SMILESCCCCCCCCCCCCCCCCC(O)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H44O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25)22(23(26)28-5-2)24(27)29-6-3/h25H,4-20H2,1-3H3
InChIKeyWFIMTWGBTXSGMG-UHFFFAOYSA-N
XLogP6.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(1-hydroxyheptadecylidene)propanedioate?
The IUPAC name of diethyl 2-(1-hydroxyheptadecylidene)propanedioate (CID 56659598) is diethyl 2-(1-hydroxyheptadecylidene)propanedioate.
What is the SMILES notation for diethyl 2-(1-hydroxyheptadecylidene)propanedioate?
The canonical SMILES for diethyl 2-(1-hydroxyheptadecylidene)propanedioate is CCCCCCCCCCCCCCCCC(O)=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-hydroxyheptadecylidene)propanedioate?
The InChIKey is WFIMTWGBTXSGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25)22(23(26)28-5-2)24(27)29-6-3/h25H,4-20H2,1-3H3.
What are the key properties of diethyl 2-(1-hydroxyheptadecylidene)propanedioate?
diethyl 2-(1-hydroxyheptadecylidene)propanedioate has a molecular weight of 412.61 g/mol, XLogP of 6.80, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-hydroxyheptadecylidene)propanedioate is sourced from PubChem (CID 56659598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).