(4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one

C25H48O — CID 67693509

IUPAC(4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one
SMILESCCCCCCCCCCCC[C@H](CC(C)=O)C[C@@]1(C)CCCC1(C)C
InChIInChI=1S/C25H48O/c1-6-7-8-9-10-11-12-13-14-15-17-23(20-22(2)26)21-25(5)19-16-18-24(25,3)4/h23H,6-21H2,1-5H3/t23-,25-/m1/s1
InChIKeyGBUPAKPOJMHKHY-ILBGXUMGSA-N
MW364.66 g/mol
LogP8.50
Rot. Bonds15

About (4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one

(4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one (PubChem CID 67693509) has the molecular formula C25H48O and a molecular weight of 364.66 g/mol. Its IUPAC name is (4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one.

Molecular Properties

Compound Name(4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one
PubChem CID67693509
Molecular FormulaC25H48O
Molecular Weight364.66 g/mol
Exact Mass364.37
IUPAC Name(4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one
SMILESCCCCCCCCCCCC[C@H](CC(C)=O)C[C@@]1(C)CCCC1(C)C
InChIInChI=1S/C25H48O/c1-6-7-8-9-10-11-12-13-14-15-17-23(20-22(2)26)21-25(5)19-16-18-24(25,3)4/h23H,6-21H2,1-5H3/t23-,25-/m1/s1
InChIKeyGBUPAKPOJMHKHY-ILBGXUMGSA-N
XLogP8.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one?
The IUPAC name of (4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one (CID 67693509) is (4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one.
What is the SMILES notation for (4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one?
The canonical SMILES for (4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one is CCCCCCCCCCCC[C@H](CC(C)=O)C[C@@]1(C)CCCC1(C)C.
What is the InChIKey of (4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one?
The InChIKey is GBUPAKPOJMHKHY-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H48O/c1-6-7-8-9-10-11-12-13-14-15-17-23(20-22(2)26)21-25(5)19-16-18-24(25,3)4/h23H,6-21H2,1-5H3/t23-,25-/m1/s1.
What are the key properties of (4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one?
(4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one has a molecular weight of 364.66 g/mol, XLogP of 8.50, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one is sourced from PubChem (CID 67693509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).