2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione

C21H36O4 — CID 56666523

IUPAC2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCCCCCC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)24-21(2,3)25-20(18)23/h17H,4-16H2,1-3H3
InChIKeyXMNIVDJDPYNSRT-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.84
Rot. Bonds13

About 2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione

2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione (PubChem CID 56666523) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione
PubChem CID56666523
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCCCCCC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)24-21(2,3)25-20(18)23/h17H,4-16H2,1-3H3
InChIKeyXMNIVDJDPYNSRT-UHFFFAOYSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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 2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione (CID 56666523) is 2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione is CCCCCCCCCCCCCCC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione?
The InChIKey is XMNIVDJDPYNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)24-21(2,3)25-20(18)23/h17H,4-16H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione has a molecular weight of 352.52 g/mol, XLogP of 5.84, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-pentadecylidene-1,3-dioxane-4,6-dione is sourced from PubChem (CID 56666523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).