5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C22H38O5 — CID 54697955

IUPAC5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCCCCCCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C22H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19-20(24)26-22(2,3)27-21(19)25/h23H,4-17H2,1-3H3
InChIKeyZYSCNQSCHLAXNU-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.12
Rot. Bonds14

About 5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 54697955) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID54697955
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCCCCCCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C22H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19-20(24)26-22(2,3)27-21(19)25/h23H,4-17H2,1-3H3
InChIKeyZYSCNQSCHLAXNU-UHFFFAOYSA-N
XLogP6.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.12
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': '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 5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 54697955) is 5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCCCCCCCCCCCCC(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZYSCNQSCHLAXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19-20(24)26-22(2,3)27-21(19)25/h23H,4-17H2,1-3H3.
What are the key properties of 5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 382.54 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyhexadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54697955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).