3-dodecanoyl-4,6-dimethyloxan-2-one

C19H34O3 — CID 73408095

IUPAC3-dodecanoyl-4,6-dimethyloxan-2-one
SMILESCCCCCCCCCCCC(=O)C1C(=O)OC(C)CC1C
InChIInChI=1S/C19H34O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h15-16,18H,4-14H2,1-3H3
InChIKeyDIPXKPDEFBRLPH-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.06
Rot. Bonds11

About 3-dodecanoyl-4,6-dimethyloxan-2-one

3-dodecanoyl-4,6-dimethyloxan-2-one (PubChem CID 73408095) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-dodecanoyl-4,6-dimethyloxan-2-one.

Molecular Properties

Compound Name3-dodecanoyl-4,6-dimethyloxan-2-one
PubChem CID73408095
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name3-dodecanoyl-4,6-dimethyloxan-2-one
SMILESCCCCCCCCCCCC(=O)C1C(=O)OC(C)CC1C
InChIInChI=1S/C19H34O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h15-16,18H,4-14H2,1-3H3
InChIKeyDIPXKPDEFBRLPH-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-dodecanoyl-4,6-dimethyloxan-2-one?
The IUPAC name of 3-dodecanoyl-4,6-dimethyloxan-2-one (CID 73408095) is 3-dodecanoyl-4,6-dimethyloxan-2-one.
What is the SMILES notation for 3-dodecanoyl-4,6-dimethyloxan-2-one?
The canonical SMILES for 3-dodecanoyl-4,6-dimethyloxan-2-one is CCCCCCCCCCCC(=O)C1C(=O)OC(C)CC1C.
What is the InChIKey of 3-dodecanoyl-4,6-dimethyloxan-2-one?
The InChIKey is DIPXKPDEFBRLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h15-16,18H,4-14H2,1-3H3.
What are the key properties of 3-dodecanoyl-4,6-dimethyloxan-2-one?
3-dodecanoyl-4,6-dimethyloxan-2-one has a molecular weight of 310.48 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecanoyl-4,6-dimethyloxan-2-one is sourced from PubChem (CID 73408095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).