(3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one

C20H36O3 — CID 118593685

IUPAC(3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one
SMILESCCCCCCCCCCCC(=O)[C@H]1C(=O)OC(C)(C)C[C@@H]1C
InChIInChI=1S/C20H36O3/c1-5-6-7-8-9-10-11-12-13-14-17(21)18-16(2)15-20(3,4)23-19(18)22/h16,18H,5-15H2,1-4H3/t16-,18-/m0/s1
InChIKeyDLMPJBIBASXFEF-WMZOPIPTSA-N
MW324.51 g/mol
LogP5.45
Rot. Bonds11

About (3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one

(3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one (PubChem CID 118593685) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one
PubChem CID118593685
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one
SMILESCCCCCCCCCCCC(=O)[C@H]1C(=O)OC(C)(C)C[C@@H]1C
InChIInChI=1S/C20H36O3/c1-5-6-7-8-9-10-11-12-13-14-17(21)18-16(2)15-20(3,4)23-19(18)22/h16,18H,5-15H2,1-4H3/t16-,18-/m0/s1
InChIKeyDLMPJBIBASXFEF-WMZOPIPTSA-N
XLogP5.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.45
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 (3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one?
The IUPAC name of (3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one (CID 118593685) is (3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one.
What is the SMILES notation for (3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one?
The canonical SMILES for (3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one is CCCCCCCCCCCC(=O)[C@H]1C(=O)OC(C)(C)C[C@@H]1C.
What is the InChIKey of (3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one?
The InChIKey is DLMPJBIBASXFEF-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H36O3/c1-5-6-7-8-9-10-11-12-13-14-17(21)18-16(2)15-20(3,4)23-19(18)22/h16,18H,5-15H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of (3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one?
(3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one has a molecular weight of 324.51 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one is sourced from PubChem (CID 118593685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).