trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one

C15H26O3 — CID 11172838

IUPACtrans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
SMILESCC(=O)CCC[C@]1(C)CC[C@@H](C(C)(C)O)CC1=O
InChIInChI=1S/C15H26O3/c1-11(16)6-5-8-15(4)9-7-12(10-13(15)17)14(2,3)18/h12,18H,5-10H2,1-4H3/t12-,15-/m1/s1
InChIKeyIQKFJIADNDSMNL-IUODEOHRSA-N
MW254.37 g/mol
LogP2.89
Rot. Bonds5

About trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one

trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one (PubChem CID 11172838) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
PubChem CID11172838
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nametrans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
SMILESCC(=O)CCC[C@]1(C)CC[C@@H](C(C)(C)O)CC1=O
InChIInChI=1S/C15H26O3/c1-11(16)6-5-8-15(4)9-7-12(10-13(15)17)14(2,3)18/h12,18H,5-10H2,1-4H3/t12-,15-/m1/s1
InChIKeyIQKFJIADNDSMNL-IUODEOHRSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-2-(4-oxocyclohexyl)propanoic acid
CID 86690103
4-Tert-butylcyclohexane-1-carboxylic acid
CID 136759
(4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 11322384
4-(4-Ethylcyclohexyl)-4-oxobutanoic acid
CID 10536515
(1r,4r)-4-Tert-butyl-1-methylcyclohexane-1-carboxylic acid
CID 826079
4-Hydroxy-4-(propan-2-yl)cyclohexan-1-one
CID 58641594
4-(Trans-4-methylcyclohexyl)-4-oxobutanoic acid
CID 6919096
4-(1-Methylcyclohexyl)-4-oxobutanoic acid
CID 10512167
4-(4,4-Dimethylcyclohexyl)-4-oxobutanoic acid
CID 10584661
8-Hydroxy-p-menthan-3-one
CID 3014189
trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one
CID 14587390
(1S,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 15601420

Frequently Asked Questions

What is the IUPAC name of trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one?
The IUPAC name of trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one (CID 11172838) is trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one?
The canonical SMILES for trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one is CC(=O)CCC[C@]1(C)CC[C@@H](C(C)(C)O)CC1=O.
What is the InChIKey of trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one?
The InChIKey is IQKFJIADNDSMNL-IUODEOHRSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(16)6-5-8-15(4)9-7-12(10-13(15)17)14(2,3)18/h12,18H,5-10H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one?
trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one has a molecular weight of 254.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one is sourced from PubChem (CID 11172838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).