(6R)-3-hexyl-6-undecyloxane-2,4-dione

C22H40O3 — CID 10937089

IUPAC(6R)-3-hexyl-6-undecyloxane-2,4-dione
SMILESCCCCCCCCCCC[C@@H]1CC(=O)C(CCCCCC)C(=O)O1
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20?/m1/s1
InChIKeyTYBPYMSSRRRYRQ-FIWHBWSRSA-N
MW352.56 g/mol
LogP6.38
Rot. Bonds15

About (6R)-3-hexyl-6-undecyloxane-2,4-dione

(6R)-3-hexyl-6-undecyloxane-2,4-dione (PubChem CID 10937089) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is (6R)-3-hexyl-6-undecyloxane-2,4-dione.

Molecular Properties

Compound Name(6R)-3-hexyl-6-undecyloxane-2,4-dione
PubChem CID10937089
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name(6R)-3-hexyl-6-undecyloxane-2,4-dione
SMILESCCCCCCCCCCC[C@@H]1CC(=O)C(CCCCCC)C(=O)O1
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20?/m1/s1
InChIKeyTYBPYMSSRRRYRQ-FIWHBWSRSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.38
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 (6R)-3-hexyl-6-undecyloxane-2,4-dione?
The IUPAC name of (6R)-3-hexyl-6-undecyloxane-2,4-dione (CID 10937089) is (6R)-3-hexyl-6-undecyloxane-2,4-dione.
What is the SMILES notation for (6R)-3-hexyl-6-undecyloxane-2,4-dione?
The canonical SMILES for (6R)-3-hexyl-6-undecyloxane-2,4-dione is CCCCCCCCCCC[C@@H]1CC(=O)C(CCCCCC)C(=O)O1.
What is the InChIKey of (6R)-3-hexyl-6-undecyloxane-2,4-dione?
The InChIKey is TYBPYMSSRRRYRQ-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20?/m1/s1.
What are the key properties of (6R)-3-hexyl-6-undecyloxane-2,4-dione?
(6R)-3-hexyl-6-undecyloxane-2,4-dione has a molecular weight of 352.56 g/mol, XLogP of 6.38, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-hexyl-6-undecyloxane-2,4-dione is sourced from PubChem (CID 10937089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).