(2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one

C15H25IO2 — CID 129233624

IUPAC(2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one
SMILESCC(=O)C[C@@H](C)[C@]1(C)CCC(C)(C)C(CI)C1=O
InChIInChI=1S/C15H25IO2/c1-10(8-11(2)17)15(5)7-6-14(3,4)12(9-16)13(15)18/h10,12H,6-9H2,1-5H3/t10-,12?,15+/m1/s1
InChIKeyYBYWGEDPDKMFMB-GGYMPCQUSA-N
MW364.27 g/mol
LogP4.05
Rot. Bonds4

About (2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one

(2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one (PubChem CID 129233624) has the molecular formula C15H25IO2 and a molecular weight of 364.27 g/mol. Its IUPAC name is (2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one
PubChem CID129233624
Molecular FormulaC15H25IO2
Molecular Weight364.27 g/mol
Exact Mass364.09
IUPAC Name(2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one
SMILESCC(=O)C[C@@H](C)[C@]1(C)CCC(C)(C)C(CI)C1=O
InChIInChI=1S/C15H25IO2/c1-10(8-11(2)17)15(5)7-6-14(3,4)12(9-16)13(15)18/h10,12H,6-9H2,1-5H3/t10-,12?,15+/m1/s1
InChIKeyYBYWGEDPDKMFMB-GGYMPCQUSA-N
XLogP4.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one (CID 129233624) is (2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one is CC(=O)C[C@@H](C)[C@]1(C)CCC(C)(C)C(CI)C1=O.
What is the InChIKey of (2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one?
The InChIKey is YBYWGEDPDKMFMB-GGYMPCQUSA-N. The full InChI is InChI=1S/C15H25IO2/c1-10(8-11(2)17)15(5)7-6-14(3,4)12(9-16)13(15)18/h10,12H,6-9H2,1-5H3/t10-,12?,15+/m1/s1.
What are the key properties of (2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one?
(2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one has a molecular weight of 364.27 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 129233624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).