(16R)-16-hydroxy-26-methylheptacosan-2-one

C28H56O2 — CID 163048549

IUPAC(16R)-16-hydroxy-26-methylheptacosan-2-one
SMILESCC(=O)CCCCCCCCCCCCC[C@@H](O)CCCCCCCCCC(C)C
InChIInChI=1S/C28H56O2/c1-26(2)22-18-14-10-9-13-17-21-25-28(30)24-20-16-12-8-6-4-5-7-11-15-19-23-27(3)29/h26,28,30H,4-25H2,1-3H3/t28-/m1/s1
InChIKeyCTAVBJVWNWUPBV-MUUNZHRXSA-N
MW424.75 g/mol
LogP9.17
Rot. Bonds24

About (16R)-16-hydroxy-26-methylheptacosan-2-one

(16R)-16-hydroxy-26-methylheptacosan-2-one (PubChem CID 163048549) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is (16R)-16-hydroxy-26-methylheptacosan-2-one.

Molecular Properties

Compound Name(16R)-16-hydroxy-26-methylheptacosan-2-one
PubChem CID163048549
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name(16R)-16-hydroxy-26-methylheptacosan-2-one
SMILESCC(=O)CCCCCCCCCCCCC[C@@H](O)CCCCCCCCCC(C)C
InChIInChI=1S/C28H56O2/c1-26(2)22-18-14-10-9-13-17-21-25-28(30)24-20-16-12-8-6-4-5-7-11-15-19-23-27(3)29/h26,28,30H,4-25H2,1-3H3/t28-/m1/s1
InChIKeyCTAVBJVWNWUPBV-MUUNZHRXSA-N
XLogP9.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.17
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 (16R)-16-hydroxy-26-methylheptacosan-2-one?
The IUPAC name of (16R)-16-hydroxy-26-methylheptacosan-2-one (CID 163048549) is (16R)-16-hydroxy-26-methylheptacosan-2-one.
What is the SMILES notation for (16R)-16-hydroxy-26-methylheptacosan-2-one?
The canonical SMILES for (16R)-16-hydroxy-26-methylheptacosan-2-one is CC(=O)CCCCCCCCCCCCC[C@@H](O)CCCCCCCCCC(C)C.
What is the InChIKey of (16R)-16-hydroxy-26-methylheptacosan-2-one?
The InChIKey is CTAVBJVWNWUPBV-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H56O2/c1-26(2)22-18-14-10-9-13-17-21-25-28(30)24-20-16-12-8-6-4-5-7-11-15-19-23-27(3)29/h26,28,30H,4-25H2,1-3H3/t28-/m1/s1.
What are the key properties of (16R)-16-hydroxy-26-methylheptacosan-2-one?
(16R)-16-hydroxy-26-methylheptacosan-2-one has a molecular weight of 424.75 g/mol, XLogP of 9.17, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-16-hydroxy-26-methylheptacosan-2-one is sourced from PubChem (CID 163048549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).