(16S)-1-cyclohexyl-16-hydroxydocosan-3-one

C28H54O2 — CID 162930733

IUPAC(16S)-1-cyclohexyl-16-hydroxydocosan-3-one
SMILESCCCCCC[C@H](O)CCCCCCCCCCCCC(=O)CCC1CCCCC1
InChIInChI=1S/C28H54O2/c1-2-3-4-16-21-27(29)22-17-11-9-7-5-6-8-10-12-18-23-28(30)25-24-26-19-14-13-15-20-26/h26-27,29H,2-25H2,1H3/t27-/m0/s1
InChIKeyLYEPNIVKRHVMDT-MHZLTWQESA-N
MW422.74 g/mol
LogP8.93
Rot. Bonds21

About (16S)-1-cyclohexyl-16-hydroxydocosan-3-one

(16S)-1-cyclohexyl-16-hydroxydocosan-3-one (PubChem CID 162930733) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is (16S)-1-cyclohexyl-16-hydroxydocosan-3-one.

Molecular Properties

Compound Name(16S)-1-cyclohexyl-16-hydroxydocosan-3-one
PubChem CID162930733
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name(16S)-1-cyclohexyl-16-hydroxydocosan-3-one
SMILESCCCCCC[C@H](O)CCCCCCCCCCCCC(=O)CCC1CCCCC1
InChIInChI=1S/C28H54O2/c1-2-3-4-16-21-27(29)22-17-11-9-7-5-6-8-10-12-18-23-28(30)25-24-26-19-14-13-15-20-26/h26-27,29H,2-25H2,1H3/t27-/m0/s1
InChIKeyLYEPNIVKRHVMDT-MHZLTWQESA-N
XLogP8.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (16S)-1-cyclohexyl-16-hydroxydocosan-3-one?
The IUPAC name of (16S)-1-cyclohexyl-16-hydroxydocosan-3-one (CID 162930733) is (16S)-1-cyclohexyl-16-hydroxydocosan-3-one.
What is the SMILES notation for (16S)-1-cyclohexyl-16-hydroxydocosan-3-one?
The canonical SMILES for (16S)-1-cyclohexyl-16-hydroxydocosan-3-one is CCCCCC[C@H](O)CCCCCCCCCCCCC(=O)CCC1CCCCC1.
What is the InChIKey of (16S)-1-cyclohexyl-16-hydroxydocosan-3-one?
The InChIKey is LYEPNIVKRHVMDT-MHZLTWQESA-N. The full InChI is InChI=1S/C28H54O2/c1-2-3-4-16-21-27(29)22-17-11-9-7-5-6-8-10-12-18-23-28(30)25-24-26-19-14-13-15-20-26/h26-27,29H,2-25H2,1H3/t27-/m0/s1.
What are the key properties of (16S)-1-cyclohexyl-16-hydroxydocosan-3-one?
(16S)-1-cyclohexyl-16-hydroxydocosan-3-one has a molecular weight of 422.74 g/mol, XLogP of 8.93, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-1-cyclohexyl-16-hydroxydocosan-3-one is sourced from PubChem (CID 162930733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).