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

C24H42O5 — CID 118737613

IUPAC5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C24H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21-22(26)28-24(2,3)29-23(21)27/h25H,4-19H2,1-3H3
InChIKeyAZUJSADJZWKYNA-UHFFFAOYSA-N
MW410.60 g/mol
LogP6.90
Rot. Bonds16

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

5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 118737613) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is 5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID118737613
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C24H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21-22(26)28-24(2,3)29-23(21)27/h25H,4-19H2,1-3H3
InChIKeyAZUJSADJZWKYNA-UHFFFAOYSA-N
XLogP6.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.90
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-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 118737613) is 5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCCCCCCCCCCCCCCC(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AZUJSADJZWKYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21-22(26)28-24(2,3)29-23(21)27/h25H,4-19H2,1-3H3.
What are the key properties of 5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 410.60 g/mol, XLogP of 6.90, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyoctadecylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 118737613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).