4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one

C15H28O — CID 129088404

IUPAC4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one
SMILESCCC(=O)C(C)CC[C@@H]1CCC(C)C1(C)C
InChIInChI=1S/C15H28O/c1-6-14(16)11(2)7-9-13-10-8-12(3)15(13,4)5/h11-13H,6-10H2,1-5H3/t11?,12?,13-/m1/s1
InChIKeyLIUMRAQYFAGMKU-WXRRBKDZSA-N
MW224.39 g/mol
LogP4.45
Rot. Bonds5

About 4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one

4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one (PubChem CID 129088404) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one.

Molecular Properties

Compound Name4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one
PubChem CID129088404
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one
SMILESCCC(=O)C(C)CC[C@@H]1CCC(C)C1(C)C
InChIInChI=1S/C15H28O/c1-6-14(16)11(2)7-9-13-10-8-12(3)15(13,4)5/h11-13H,6-10H2,1-5H3/t11?,12?,13-/m1/s1
InChIKeyLIUMRAQYFAGMKU-WXRRBKDZSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Camphor
CID 2537
D-Camphor
CID 159055
(+-)-Fenchone
CID 14525
Camphor, (-)-
CID 444294
alpha, beta-Thujone
CID 10931629
Thujone
CID 261491
beta-Thujone
CID 91456
(-)-Fenchone
CID 82229
(+)-Fenchone
CID 1201521
2-Heptylcyclopentanone
CID 8710
3-Thujanone
CID 11027
4-tert-Pentylcyclohexanone
CID 27941

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one?
The IUPAC name of 4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one (CID 129088404) is 4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one.
What is the SMILES notation for 4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one?
The canonical SMILES for 4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one is CCC(=O)C(C)CC[C@@H]1CCC(C)C1(C)C.
What is the InChIKey of 4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one?
The InChIKey is LIUMRAQYFAGMKU-WXRRBKDZSA-N. The full InChI is InChI=1S/C15H28O/c1-6-14(16)11(2)7-9-13-10-8-12(3)15(13,4)5/h11-13H,6-10H2,1-5H3/t11?,12?,13-/m1/s1.
What are the key properties of 4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one?
4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one has a molecular weight of 224.39 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(1S)-2,2,3-trimethylcyclopentyl]hexan-3-one is sourced from PubChem (CID 129088404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).