diethyl 2-(1-hydroxyhexadecylidene)propanedioate

C23H42O5 — CID 56666522

IUPACdiethyl 2-(1-hydroxyhexadecylidene)propanedioate
SMILESCCCCCCCCCCCCCCCC(O)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H42O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24)21(22(25)27-5-2)23(26)28-6-3/h24H,4-19H2,1-3H3
InChIKeyUQAVJIADISQYHS-UHFFFAOYSA-N
MW398.58 g/mol
LogP6.41
Rot. Bonds18

About diethyl 2-(1-hydroxyhexadecylidene)propanedioate

diethyl 2-(1-hydroxyhexadecylidene)propanedioate (PubChem CID 56666522) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is diethyl 2-(1-hydroxyhexadecylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-hydroxyhexadecylidene)propanedioate
PubChem CID56666522
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Namediethyl 2-(1-hydroxyhexadecylidene)propanedioate
SMILESCCCCCCCCCCCCCCCC(O)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H42O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24)21(22(25)27-5-2)23(26)28-6-3/h24H,4-19H2,1-3H3
InChIKeyUQAVJIADISQYHS-UHFFFAOYSA-N
XLogP6.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.41
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-hydroxyhexadecylidene)propanedioate?
The IUPAC name of diethyl 2-(1-hydroxyhexadecylidene)propanedioate (CID 56666522) is diethyl 2-(1-hydroxyhexadecylidene)propanedioate.
What is the SMILES notation for diethyl 2-(1-hydroxyhexadecylidene)propanedioate?
The canonical SMILES for diethyl 2-(1-hydroxyhexadecylidene)propanedioate is CCCCCCCCCCCCCCCC(O)=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-hydroxyhexadecylidene)propanedioate?
The InChIKey is UQAVJIADISQYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24)21(22(25)27-5-2)23(26)28-6-3/h24H,4-19H2,1-3H3.
What are the key properties of diethyl 2-(1-hydroxyhexadecylidene)propanedioate?
diethyl 2-(1-hydroxyhexadecylidene)propanedioate has a molecular weight of 398.58 g/mol, XLogP of 6.41, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-hydroxyhexadecylidene)propanedioate is sourced from PubChem (CID 56666522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).