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

C23H40O5 — CID 118737614

IUPAC2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCCCCCCC(O)=C1C(=O)OC(C)(CC)OC1=O
InChIInChI=1S/C23H40O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20-21(25)27-23(3,5-2)28-22(20)26/h24H,4-18H2,1-3H3/b20-19-
InChIKeyQIBFUBWBYDJXED-VXPUYCOJSA-N
MW396.57 g/mol
LogP6.51
Rot. Bonds15

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

2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 118737614) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione
PubChem CID118737614
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCCCCCCC(O)=C1C(=O)OC(C)(CC)OC1=O
InChIInChI=1S/C23H40O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20-21(25)27-23(3,5-2)28-22(20)26/h24H,4-18H2,1-3H3/b20-19-
InChIKeyQIBFUBWBYDJXED-VXPUYCOJSA-N
XLogP6.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.51
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 2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione (CID 118737614) is 2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione is CCCCCCCCCCCCCCCC(O)=C1C(=O)OC(C)(CC)OC1=O.
What is the InChIKey of 2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is QIBFUBWBYDJXED-VXPUYCOJSA-N. The full InChI is InChI=1S/C23H40O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20-21(25)27-23(3,5-2)28-22(20)26/h24H,4-18H2,1-3H3/b20-19-.
What are the key properties of 2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione?
2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 396.57 g/mol, XLogP of 6.51, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(1-hydroxyhexadecylidene)-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 118737614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).