cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one

C12H22O — CID 91749820

IUPACcis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCCC1C(=O)[C@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C12H22O/c1-5-10-9(4)6-7-11(8(2)3)12(10)13/h8-11H,5-7H2,1-4H3/t9-,10?,11-/m0/s1
InChIKeyVXGVKPGULBZBOZ-JRUYECLLSA-N
MW182.31 g/mol
LogP3.28
Rot. Bonds2

About cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one

cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 91749820) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID91749820
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Namecis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCCC1C(=O)[C@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C12H22O/c1-5-10-9(4)6-7-11(8(2)3)12(10)13/h8-11H,5-7H2,1-4H3/t9-,10?,11-/m0/s1
InChIKeyVXGVKPGULBZBOZ-JRUYECLLSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 23443087
N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide
CID 163162301
(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate
CID 2750478
trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 26447
CID 102111627
CID 102111627
1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile
CID 7245059
2-ethyl-3-methyl-4-propan-2-ylcyclopentan-1-one
CID 67944984
6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate
CID 59728429
(2S,3S,6S)-2-(2-methoxybenzoyl)-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 100907678
3-propan-2-yl-6-propyloxan-2-one
CID 121443902
3-(2,3-dimethylcyclopentyl)-5-ethyl-2-propan-2-ylimidazolidin-4-one
CID 83258750
trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one
CID 7159155

Frequently Asked Questions

What is the IUPAC name of cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 91749820) is cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one is CCC1C(=O)[C@H](C(C)C)CC[C@@H]1C.
What is the InChIKey of cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is VXGVKPGULBZBOZ-JRUYECLLSA-N. The full InChI is InChI=1S/C12H22O/c1-5-10-9(4)6-7-11(8(2)3)12(10)13/h8-11H,5-7H2,1-4H3/t9-,10?,11-/m0/s1.
What are the key properties of cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 91749820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).