(2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one

C20H36O3 — CID 15153401

IUPAC(2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one
SMILESCCCCCCCCC[C@H]1C(=O)O[C@H](C2CCCCC2)O[C@@H]1C
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-8-12-15-18-16(2)22-20(23-19(18)21)17-13-10-9-11-14-17/h16-18,20H,3-15H2,1-2H3/t16-,18-,20-/m1/s1
InChIKeyLHIOTPIPLKPBSO-YVWKXTFCSA-N
MW324.51 g/mol
LogP5.61
Rot. Bonds9

About (2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one

(2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one (PubChem CID 15153401) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one
PubChem CID15153401
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one
SMILESCCCCCCCCC[C@H]1C(=O)O[C@H](C2CCCCC2)O[C@@H]1C
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-8-12-15-18-16(2)22-20(23-19(18)21)17-13-10-9-11-14-17/h16-18,20H,3-15H2,1-2H3/t16-,18-,20-/m1/s1
InChIKeyLHIOTPIPLKPBSO-YVWKXTFCSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one (CID 15153401) is (2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one is CCCCCCCCC[C@H]1C(=O)O[C@H](C2CCCCC2)O[C@@H]1C.
What is the InChIKey of (2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one?
The InChIKey is LHIOTPIPLKPBSO-YVWKXTFCSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-4-5-6-7-8-12-15-18-16(2)22-20(23-19(18)21)17-13-10-9-11-14-17/h16-18,20H,3-15H2,1-2H3/t16-,18-,20-/m1/s1.
What are the key properties of (2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one?
(2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one has a molecular weight of 324.51 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one is sourced from PubChem (CID 15153401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).